[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate

C74H85Cl4F8N23O8 — CID 157311217

IUPAC[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate
SMILESCCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.NC(=O)OCc1cc(N(C(N)=O)C2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.O=C=NC(=O)C(Cl)(Cl)Cl.OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C19H23F2N7O3.C19H23F2N5O2.C17H21F2N5O.C16H18ClF2N5.C3Cl3NO2/c20-19(21)6-3-13(4-7-19)28(16(22)29)15-9-12(10-31-17(23)30)24-18(25-15)27-8-5-14(26-27)11-1-2-11;1-2-28-17(27)15-11-16(22-13-5-8-19(20,21)9-6-13)24-18(23-15)26-10-7-14(25-26)12-3-4-12;18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11;17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10;4-3(5,6)2(9)7-1-8/h5,8-9,11,13H,1-4,6-7,10H2,(H2,22,29)(H2,23,30);7,10-13H,2-6,8-9H2,1H3,(H,22,23,24);5,8-9,11-12,25H,1-4,6-7,10H2,(H,20,21,22);5,8-11H,1-4,6-7H2,(H,20,21,22);
InChIKeyBDBGGXNGUKWNPP-UHFFFAOYSA-N
MW1718.44 g/mol
LogP14.73
Rot. Bonds21

About [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate

[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate (PubChem CID 157311217) has the molecular formula C74H85Cl4F8N23O8 and a molecular weight of 1718.44 g/mol. Its IUPAC name is [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate.

Molecular Properties

Compound Name[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate
PubChem CID157311217
Molecular FormulaC74H85Cl4F8N23O8
Molecular Weight1718.44 g/mol
Exact Mass1715.56
IUPAC Name[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate
SMILESCCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.NC(=O)OCc1cc(N(C(N)=O)C2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.O=C=NC(=O)C(Cl)(Cl)Cl.OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C19H23F2N7O3.C19H23F2N5O2.C17H21F2N5O.C16H18ClF2N5.C3Cl3NO2/c20-19(21)6-3-13(4-7-19)28(16(22)29)15-9-12(10-31-17(23)30)24-18(25-15)27-8-5-14(26-27)11-1-2-11;1-2-28-17(27)15-11-16(22-13-5-8-19(20,21)9-6-13)24-18(23-15)26-10-7-14(25-26)12-3-4-12;18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11;17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10;4-3(5,6)2(9)7-1-8/h5,8-9,11,13H,1-4,6-7,10H2,(H2,22,29)(H2,23,30);7,10-13H,2-6,8-9H2,1H3,(H,22,23,24);5,8-9,11-12,25H,1-4,6-7,10H2,(H,20,21,22);5,8-11H,1-4,6-7H2,(H,20,21,22);
InChIKeyBDBGGXNGUKWNPP-UHFFFAOYSA-N
XLogP14.73
TPSA402.17 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.44
LogP ≤ 514.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate with MolForge

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Related Compounds

1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]cyclopropan-1-ol;1-[1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-1-ol;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate;propan-2-yl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carboxylate
CID 157254256
Acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
CID 157345050
1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine
CID 158506807
1-[4-[2-[(4,4-Difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate
CID 158898970
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine;ethyl 1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;morpholine
CID 161136243
Ethyl 1-[4-chloro-6-(4-fluoroanilino)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-(4,6-dichloropyrimidin-2-yl)pyrazole-3-carboxylate;ethyl 1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carboxylate;4-fluoroaniline;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol;methane;morpholine
CID 160000588

Frequently Asked Questions

What is the IUPAC name of [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate?
The IUPAC name of [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate (CID 157311217) is [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate.
What is the SMILES notation for [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate?
The canonical SMILES for [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate is CCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.NC(=O)OCc1cc(N(C(N)=O)C2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.O=C=NC(=O)C(Cl)(Cl)Cl.OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.
What is the InChIKey of [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate?
The InChIKey is BDBGGXNGUKWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7O3.C19H23F2N5O2.C17H21F2N5O.C16H18ClF2N5.C3Cl3NO2/c20-19(21)6-3-13(4-7-19)28(16(22)29)15-9-12(10-31-17(23)30)24-18(25-15)27-8-5-14(26-27)11-1-2-11;1-2-28-17(27)15-11-16(22-13-5-8-19(20,21)9-6-13)24-18(23-15)26-10-7-14(25-26)12-3-4-12;18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11;17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10;4-3(5,6)2(9)7-1-8/h5,8-9,11,13H,1-4,6-7,10H2,(H2,22,29)(H2,23,30);7,10-13H,2-6,8-9H2,1H3,(H,22,23,24);5,8-9,11-12,25H,1-4,6-7,10H2,(H,20,21,22);5,8-11H,1-4,6-7H2,(H,20,21,22);.
What are the key properties of [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate?
[6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate has a molecular weight of 1718.44 g/mol, XLogP of 14.73, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[carbamoyl-(4,4-difluorocyclohexyl)amino]-2-(3-cyclopropylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate;6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]methanol;ethyl 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylate;2,2,2-trichloroacetyl isocyanate is sourced from PubChem (CID 157311217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).