(1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C25H27F3N6O — CID 136950775

About (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

(1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 136950775) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 136950775
• Molecular Formula: C25H27F3N6O
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.22
• IUPAC Name: (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: C[C@H](N[C@@H]1CC[C@H](n2nc(Nc3ccc(C(F)(F)F)cc3)c3c(=O)[nH]ccc32)[C@@H](C#N)C1)C1CC1
• InChI: InChI=1S/C25H27F3N6O/c1-14(15-2-3-15)31-19-8-9-20(16(12-19)13-29)34-21-10-11-30-24(35)22(21)23(33-34)32-18-6-4-17(5-7-18)25(26,27)28/h4-7,10-11,14-16,19-20,31H,2-3,8-9,12H2,1H3,(H,30,35)(H,32,33)/t14-,16+,19+,20-/m0/s1
• InChIKey: HAOJRYPDUQJHGB-NBPAUJCUSA-N
• XLogP: 5.11
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 136950775) is (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is C[C@H](N[C@@H]1CC[C@H](n2nc(Nc3ccc(C(F)(F)F)cc3)c3c(=O)[nH]ccc32)[C@@H](C#N)C1)C1CC1.

What is the InChIKey of (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is HAOJRYPDUQJHGB-NBPAUJCUSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-14(15-2-3-15)31-19-8-9-20(16(12-19)13-29)34-21-10-11-30-24(35)22(21)23(33-34)32-18-6-4-17(5-7-18)25(26,27)28/h4-7,10-11,14-16,19-20,31H,2-3,8-9,12H2,1H3,(H,30,35)(H,32,33)/t14-,16+,19+,20-/m0/s1.

What are the key properties of (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

(1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 484.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-5-[[(1S)-1-cyclopropylethyl]amino]-2-[4-oxo-3-[4-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 136950775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).