4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one

C40H51F5N8O3 — CID 159694122

IUPAC4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CF)n2)c1.CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CO)n2)c1
InChIInChI=1S/C20H25F3N4O.C20H26F2N4O2/c1-13-12-27(26-17(13)11-21)19-10-15(4-3-14(2)28)9-18(25-19)24-16-5-7-20(22,23)8-6-16;1-13-11-26(25-17(13)12-27)19-10-15(4-3-14(2)28)9-18(24-19)23-16-5-7-20(21,22)8-6-16/h9-10,12,16H,3-8,11H2,1-2H3,(H,24,25);9-11,16,27H,3-8,12H2,1-2H3,(H,23,24)
InChIKeyMWUCYBFWTXZXRO-UHFFFAOYSA-N
MW786.89 g/mol
LogP8.14
Rot. Bonds14

About 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one

4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one (PubChem CID 159694122) has the molecular formula C40H51F5N8O3 and a molecular weight of 786.89 g/mol. Its IUPAC name is 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one
PubChem CID159694122
Molecular FormulaC40H51F5N8O3
Molecular Weight786.89 g/mol
Exact Mass786.40
IUPAC Name4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CF)n2)c1.CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CO)n2)c1
InChIInChI=1S/C20H25F3N4O.C20H26F2N4O2/c1-13-12-27(26-17(13)11-21)19-10-15(4-3-14(2)28)9-18(25-19)24-16-5-7-20(22,23)8-6-16;1-13-11-26(25-17(13)12-27)19-10-15(4-3-14(2)28)9-18(24-19)23-16-5-7-20(21,22)8-6-16/h9-10,12,16H,3-8,11H2,1-2H3,(H,24,25);9-11,16,27H,3-8,12H2,1-2H3,(H,23,24)
InChIKeyMWUCYBFWTXZXRO-UHFFFAOYSA-N
XLogP8.14
TPSA139.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one with MolForge

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Related Compounds

2-[1-[6-[(4,4-Difluorocyclohexyl)amino]-4-methylpyridin-2-yl]pyrazol-3-yl]propan-2-ol
CID 132206955
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridin-4-yl]-2-(2-methyltriazol-4-yl)ethanol
CID 132207037
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridin-4-yl]-2-(1-methyltriazol-4-yl)ethanol
CID 132207039
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridin-4-yl]-2-(2-methyltriazol-4-yl)ethanol
CID 132207044
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridin-4-yl]-2-(3-methyltriazol-4-yl)ethanol
CID 132207045
1-[2-[(4,4-Difluorocyclohexyl)amino]-6-[5-[2-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridin-4-yl]propan-2-yloxymethyl]-3-methylpyrazol-1-yl]pyridin-4-yl]ethanol
CID 132207269
[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridin-4-yl]-pyridin-3-ylmethanol
CID 132207410
[1-[4-(Aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyridin-2-yl]-4-methylpyrazol-3-yl]methanol
CID 132207580
N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyridin-4-yl]methyl]acetamide
CID 132207584
[1-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-(4-fluoroanilino)-2-pyridinyl]pyrazol-3-yl]methanol
CID 132210653
[1-[4-(Aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyridin-2-yl]pyrazol-3-yl]methanol
CID 139300065
N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyridin-4-yl]methyl]-2-methylpropanamide
CID 139300385

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one?
The IUPAC name of 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one (CID 159694122) is 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one?
The canonical SMILES for 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one is CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CF)n2)c1.CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(CO)n2)c1.
What is the InChIKey of 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one?
The InChIKey is MWUCYBFWTXZXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O.C20H26F2N4O2/c1-13-12-27(26-17(13)11-21)19-10-15(4-3-14(2)28)9-18(25-19)24-16-5-7-20(22,23)8-6-16;1-13-11-26(25-17(13)12-27)19-10-15(4-3-14(2)28)9-18(24-19)23-16-5-7-20(21,22)8-6-16/h9-10,12,16H,3-8,11H2,1-2H3,(H,24,25);9-11,16,27H,3-8,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one?
4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one has a molecular weight of 786.89 g/mol, XLogP of 8.14, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]-4-pyridinyl]butan-2-one is sourced from PubChem (CID 159694122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).