2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile

C24H19F3N8 — CID 59589047

About 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 59589047) has the molecular formula C24H19F3N8 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
• PubChem CID: 59589047
• Molecular Formula: C24H19F3N8
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
• SMILES: N#CC[C@@H]([C@H]1CCN(c2cccc(C(F)(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C24H19F3N8/c25-24(26,27)19-2-1-3-21(18(19)10-29)34-9-6-15(12-34)20(4-7-28)35-13-16(11-33-35)22-17-5-8-30-23(17)32-14-31-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,30,31,32)/t15-,20-/m0/s1
• InChIKey: OYDCJXKBMOWOJX-YWZLYKJASA-N
• XLogP: 4.69
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 59589047) is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?

The canonical SMILES for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile is N#CC[C@@H]([C@H]1CCN(c2cccc(C(F)(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?

The InChIKey is OYDCJXKBMOWOJX-YWZLYKJASA-N. The full InChI is InChI=1S/C24H19F3N8/c25-24(26,27)19-2-1-3-21(18(19)10-29)34-9-6-15(12-34)20(4-7-28)35-13-16(11-33-35)22-17-5-8-30-23(17)32-14-31-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,30,31,32)/t15-,20-/m0/s1.

What are the key properties of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile?

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 476.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).