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

C34H45ClF3N7O4S — CID 139416498

IUPACN-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C34H45ClF3N7O4S/c1-31(2,3)45-21-23(19-32(45,4)5)9-6-7-17-39-26-10-8-11-28(41-26)50(47,48)43-30(46)25-12-13-27(42-29(25)35)44-22-24(20-40-44)49-18-16-33(14-15-33)34(36,37)38/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,39,41)(H,43,46)
InChIKeyCNOMSWFOQCTFSV-UHFFFAOYSA-N
MW740.29 g/mol
LogP7.03
Rot. Bonds14

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

N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416498) has the molecular formula C34H45ClF3N7O4S and a molecular weight of 740.29 g/mol. Its IUPAC name is N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139416498
Molecular FormulaC34H45ClF3N7O4S
Molecular Weight740.29 g/mol
Exact Mass739.29
IUPAC NameN-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C34H45ClF3N7O4S/c1-31(2,3)45-21-23(19-32(45,4)5)9-6-7-17-39-26-10-8-11-28(41-26)50(47,48)43-30(46)25-12-13-27(42-29(25)35)44-22-24(20-40-44)49-18-16-33(14-15-33)34(36,37)38/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,39,41)(H,43,46)
InChIKeyCNOMSWFOQCTFSV-UHFFFAOYSA-N
XLogP7.03
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.29
LogP ≤ 57.03
H-Bond Donors ≤ 52
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 N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416498) is N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC(C)(C)N1CC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is CNOMSWFOQCTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClF3N7O4S/c1-31(2,3)45-21-23(19-32(45,4)5)9-6-7-17-39-26-10-8-11-28(41-26)50(47,48)43-30(46)25-12-13-27(42-29(25)35)44-22-24(20-40-44)49-18-16-33(14-15-33)34(36,37)38/h8,10-13,20,22-23H,6-7,9,14-19,21H2,1-5H3,(H,39,41)(H,43,46).
What are the key properties of N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 740.29 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-2-chloro-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).