[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

C73H91F9N20O15S — CID 157390839

IUPAC[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.CCOC(=O)c1ccn[nH]1.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1
InChIInChI=1S/C19H23F2N5O4.C17H20F3N5O2.C17H21F2N5O3.C14H19F2N3O4S.C6H8N2O2/c1-2-29-17(27)14-5-8-26(25-14)18-23-15(9-16(24-18)30-13-10-28-11-13)22-12-3-6-19(20,21)7-4-12;18-8-12-3-6-25(24-12)16-22-14(7-15(23-16)27-13-9-26-10-13)21-11-1-4-17(19,20)5-2-11;18-17(19)4-1-11(2-5-17)20-14-7-15(27-13-9-26-10-13)22-16(21-14)24-6-3-12(8-25)23-24;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-2-10-6(9)5-3-4-7-8-5/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,22,23,24);3,6-7,11,13H,1-2,4-5,8-10H2,(H,21,22,23);3,6-7,11,13,25H,1-2,4-5,8-10H2,(H,20,21,22);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);3-4H,2H2,1H3,(H,7,8)
InChIKeyBLZFXKUEYMUZDM-UHFFFAOYSA-N
MW1691.70 g/mol
LogP9.66
Rot. Bonds26

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (PubChem CID 157390839) has the molecular formula C73H91F9N20O15S and a molecular weight of 1691.70 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
PubChem CID157390839
Molecular FormulaC73H91F9N20O15S
Molecular Weight1691.70 g/mol
Exact Mass1690.65
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.CCOC(=O)c1ccn[nH]1.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1
InChIInChI=1S/C19H23F2N5O4.C17H20F3N5O2.C17H21F2N5O3.C14H19F2N3O4S.C6H8N2O2/c1-2-29-17(27)14-5-8-26(25-14)18-23-15(9-16(24-18)30-13-10-28-11-13)22-12-3-6-19(20,21)7-4-12;18-8-12-3-6-25(24-12)16-22-14(7-15(23-16)27-13-9-26-10-13)21-11-1-4-17(19,20)5-2-11;18-17(19)4-1-11(2-5-17)20-14-7-15(27-13-9-26-10-13)22-16(21-14)24-6-3-12(8-25)23-24;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-2-10-6(9)5-3-4-7-8-5/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,22,23,24);3,6-7,11,13H,1-2,4-5,8-10H2,(H,21,22,23);3,6-7,11,13,25H,1-2,4-5,8-10H2,(H,20,21,22);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);3-4H,2H2,1H3,(H,7,8)
InChIKeyBLZFXKUEYMUZDM-UHFFFAOYSA-N
XLogP9.66
TPSA414.19 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.70
LogP ≤ 59.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (CID 157390839) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.CCOC(=O)c1ccn[nH]1.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)n1.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The InChIKey is BLZFXKUEYMUZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O4.C17H20F3N5O2.C17H21F2N5O3.C14H19F2N3O4S.C6H8N2O2/c1-2-29-17(27)14-5-8-26(25-14)18-23-15(9-16(24-18)30-13-10-28-11-13)22-12-3-6-19(20,21)7-4-12;18-8-12-3-6-25(24-12)16-22-14(7-15(23-16)27-13-9-26-10-13)21-11-1-4-17(19,20)5-2-11;18-17(19)4-1-11(2-5-17)20-14-7-15(27-13-9-26-10-13)22-16(21-14)24-6-3-12(8-25)23-24;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-2-10-6(9)5-3-4-7-8-5/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,22,23,24);3,6-7,11,13H,1-2,4-5,8-10H2,(H,21,22,23);3,6-7,11,13,25H,1-2,4-5,8-10H2,(H,20,21,22);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);3-4H,2H2,1H3,(H,7,8).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate has a molecular weight of 1691.70 g/mol, XLogP of 9.66, 26 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 157390839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).