2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H37ClF3N7O4S — CID 139388974

IUPAC2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN(CCCC1CNC(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-35-28)6-5-15-40(3)22-7-4-8-25(36-22)46(43,44)39-27(42)21-9-10-23(37-26(21)31)41-16-11-24(38-41)45-17-14-29(12-13-29)30(32,33)34/h4,7-11,16,20,35H,5-6,12-15,17-19H2,1-3H3,(H,39,42)
InChIKeyOTTMUJHJLYYSAQ-UHFFFAOYSA-N
MW684.19 g/mol
LogP5.15
Rot. Bonds13

About 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139388974) has the molecular formula C30H37ClF3N7O4S and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139388974
Molecular FormulaC30H37ClF3N7O4S
Molecular Weight684.19 g/mol
Exact Mass683.23
IUPAC Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN(CCCC1CNC(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-35-28)6-5-15-40(3)22-7-4-8-25(36-22)46(43,44)39-27(42)21-9-10-23(37-26(21)31)41-16-11-24(38-41)45-17-14-29(12-13-29)30(32,33)34/h4,7-11,16,20,35H,5-6,12-15,17-19H2,1-3H3,(H,39,42)
InChIKeyOTTMUJHJLYYSAQ-UHFFFAOYSA-N
XLogP5.15
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139388974) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CN(CCCC1CNC(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.
What is the InChIKey of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is OTTMUJHJLYYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O4S/c1-28(2)18-20(19-35-28)6-5-15-40(3)22-7-4-8-25(36-22)46(43,44)39-27(42)21-9-10-23(37-26(21)31)41-16-11-24(38-41)45-17-14-29(12-13-29)30(32,33)34/h4,7-11,16,20,35H,5-6,12-15,17-19H2,1-3H3,(H,39,42).
What are the key properties of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 684.19 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139388974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).