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

C27H31ClF3N7O4S — CID 175086071

IUPAC2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN(c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1)C1CCC(C)(C)N1
InChIInChI=1S/C27H31ClF3N7O4S/c1-25(2)11-9-20(34-25)37(3)18-5-4-6-22(32-18)43(40,41)36-24(39)17-7-8-19(33-23(17)28)38-15-10-21(35-38)42-16-14-26(12-13-26)27(29,30)31/h4-8,10,15,20,34H,9,11-14,16H2,1-3H3,(H,36,39)
InChIKeySPBCTWYYNATCNA-UHFFFAOYSA-N
MW642.10 g/mol
LogP4.47
Rot. Bonds10

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

2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 175086071) has the molecular formula C27H31ClF3N7O4S and a molecular weight of 642.10 g/mol. Its IUPAC name is 2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID175086071
Molecular FormulaC27H31ClF3N7O4S
Molecular Weight642.10 g/mol
Exact Mass641.18
IUPAC Name2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN(c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1)C1CCC(C)(C)N1
InChIInChI=1S/C27H31ClF3N7O4S/c1-25(2)11-9-20(34-25)37(3)18-5-4-6-22(32-18)43(40,41)36-24(39)17-7-8-19(33-23(17)28)38-15-10-21(35-38)42-16-14-26(12-13-26)27(29,30)31/h4-8,10,15,20,34H,9,11-14,16H2,1-3H3,(H,36,39)
InChIKeySPBCTWYYNATCNA-UHFFFAOYSA-N
XLogP4.47
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.10
LogP ≤ 54.47
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-[(5,5-dimethylpyrrolidin-2-yl)-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-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 175086071) is 2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-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-[(5,5-dimethylpyrrolidin-2-yl)-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-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CN(c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1)C1CCC(C)(C)N1.
What is the InChIKey of 2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is SPBCTWYYNATCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O4S/c1-25(2)11-9-20(34-25)37(3)18-5-4-6-22(32-18)43(40,41)36-24(39)17-7-8-19(33-23(17)28)38-15-10-21(35-38)42-16-14-26(12-13-26)27(29,30)31/h4-8,10,15,20,34H,9,11-14,16H2,1-3H3,(H,36,39).
What are the key properties of 2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 642.10 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[(5,5-dimethylpyrrolidin-2-yl)-methylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175086071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).