2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H37ClF3N7O4S — CID 139388995

IUPAC2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)17-20(18-37-28)5-3-4-14-35-23-8-6-21(19-36-23)46(43,44)40-27(42)22-7-9-24(38-26(22)31)41-15-10-25(39-41)45-16-13-29(11-12-29)30(32,33)34/h6-10,15,19-20,37H,3-5,11-14,16-18H2,1-2H3,(H,35,36)(H,40,42)
InChIKeyWRGSXEULNRBOBZ-UHFFFAOYSA-N
MW684.19 g/mol
LogP5.52
Rot. Bonds14

About 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139388995) has the molecular formula C30H37ClF3N7O4S and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139388995
Molecular FormulaC30H37ClF3N7O4S
Molecular Weight684.19 g/mol
Exact Mass683.23
IUPAC Name2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1
InChIInChI=1S/C30H37ClF3N7O4S/c1-28(2)17-20(18-37-28)5-3-4-14-35-23-8-6-21(19-36-23)46(43,44)40-27(42)22-7-9-24(38-26(22)31)41-15-10-25(39-41)45-16-13-29(11-12-29)30(32,33)34/h6-10,15,19-20,37H,3-5,11-14,16-18H2,1-2H3,(H,35,36)(H,40,42)
InChIKeyWRGSXEULNRBOBZ-UHFFFAOYSA-N
XLogP5.52
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139388995) is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-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-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WRGSXEULNRBOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O4S/c1-28(2)17-20(18-37-28)5-3-4-14-35-23-8-6-21(19-36-23)46(43,44)40-27(42)22-7-9-24(38-26(22)31)41-15-10-25(39-41)45-16-13-29(11-12-29)30(32,33)34/h6-10,15,19-20,37H,3-5,11-14,16-18H2,1-2H3,(H,35,36)(H,40,42).
What are the key properties of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-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 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139388995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).