2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H37ClF3N7O5S — CID 139416410

About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416410) has the molecular formula C30H37ClF3N7O5S and a molecular weight of 700.18 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 139416410
• Molecular Formula: C30H37ClF3N7O5S
• Molecular Weight: 700.18 g/mol
• Exact Mass: 699.22
• IUPAC Name: 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)CC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
• InChI: InChI=1S/C30H37ClF3N7O5S/c1-28(2)15-19(17-36-28)5-4-13-35-22-6-3-7-25(37-22)47(44,45)40-27(43)21-8-9-23(38-26(21)31)41-14-10-24(39-41)46-18-20(42)16-29(11-12-29)30(32,33)34/h3,6-10,14,19-20,36,42H,4-5,11-13,15-18H2,1-2H3,(H,35,37)(H,40,43)/t19-,20?/m0/s1
• InChIKey: KCTFHPSHIBCKAI-XJDOXCRVSA-N
• XLogP: 4.49
• TPSA: 160.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.18
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416410) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)CC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.

What is the InChIKey of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is KCTFHPSHIBCKAI-XJDOXCRVSA-N. The full InChI is InChI=1S/C30H37ClF3N7O5S/c1-28(2)15-19(17-36-28)5-4-13-35-22-6-3-7-25(37-22)47(44,45)40-27(43)21-8-9-23(38-26(21)31)41-14-10-24(39-41)46-18-20(42)16-29(11-12-29)30(32,33)34/h3,6-10,14,19-20,36,42H,4-5,11-13,15-18H2,1-2H3,(H,35,37)(H,40,43)/t19-,20?/m0/s1.

What are the key properties of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 700.18 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).