(5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile

C25H30F3N9O — CID 138627857

About (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile

(5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile (PubChem CID 138627857) has the molecular formula C25H30F3N9O and a molecular weight of 529.57 g/mol. Its IUPAC name is (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile.

Molecular Properties

• Compound Name: (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile
• PubChem CID: 138627857
• Molecular Formula: C25H30F3N9O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.25
• IUPAC Name: (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile
• SMILES: N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CCC[C@H]2C(F)(F)F)CC1
• InChI: InChI=1S/C25H30F3N9O/c26-25(27,28)21-5-3-9-37(21)24(38)35-12-10-34(11-13-35)19(4-1-2-7-29)16-36-15-18(14-33-36)22-20-6-8-30-23(20)32-17-31-22/h6,8,14-15,17,19,21H,1-5,9-13,16H2,(H,30,31,32)/t19-,21-/m0/s1
• InChIKey: YOJHVXCLOGVAFN-FPOVZHCZSA-N
• XLogP: 3.65
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile?

The IUPAC name of (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile (CID 138627857) is (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile.

What is the SMILES notation for (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile?

The canonical SMILES for (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile is N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CCC[C@H]2C(F)(F)F)CC1.

What is the InChIKey of (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile?

The InChIKey is YOJHVXCLOGVAFN-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H30F3N9O/c26-25(27,28)21-5-3-9-37(21)24(38)35-12-10-34(11-13-35)19(4-1-2-7-29)16-36-15-18(14-33-36)22-20-6-8-30-23(20)32-17-31-22/h6,8,14-15,17,19,21H,1-5,9-13,16H2,(H,30,31,32)/t19-,21-/m0/s1.

What are the key properties of (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile?

(5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile has a molecular weight of 529.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile is sourced from PubChem (CID 138627857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).