ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

C27H30F3N5O4 — CID 136950756

About ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 136950756) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
• PubChem CID: 136950756
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
• SMILES: CCOC(=O)C(C)(C)C(O)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C27H30F3N5O4/c1-4-39-24(37)25(2,3)26(38,27(28,29)30)17-9-11-18(12-10-17)33-22-21-20(13-14-32-23(21)36)35(34-22)19-8-6-5-7-16(19)15-31/h9-14,16,19,38H,4-8H2,1-3H3,(H,32,36)(H,33,34)/t16-,19+,26?/m1/s1
• InChIKey: ZKNJDSWDGNMUQM-QGGXTUAISA-N
• XLogP: 5.06
• TPSA: 133.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?

The IUPAC name of ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (CID 136950756) is ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.

What is the SMILES notation for ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?

The canonical SMILES for ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(O)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?

The InChIKey is ZKNJDSWDGNMUQM-QGGXTUAISA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-4-39-24(37)25(2,3)26(38,27(28,29)30)17-9-11-18(12-10-17)33-22-21-20(13-14-32-23(21)36)35(34-22)19-8-6-5-7-16(19)15-31/h9-14,16,19,38H,4-8H2,1-3H3,(H,32,36)(H,33,34)/t16-,19+,26?/m1/s1.

What are the key properties of ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?

ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 545.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 136950756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).