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

C35H45ClF3N5O4S — CID 139416913

IUPACN-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C
InChIInChI=1S/C35H45ClF3N5O4S/c1-32(2,3)44-23-25(22-33(44,4)5)10-7-6-9-24-11-8-12-26(21-24)49(46,47)42-31(45)27-13-14-28(40-30(27)36)43-19-15-29(41-43)48-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,21,25H,6-7,9-10,16-18,20,22-23H2,1-5H3,(H,42,45)
InChIKeyNUMGSRJUVQTNCB-UHFFFAOYSA-N
MW724.29 g/mol
LogP7.76
Rot. Bonds13

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

N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416913) has the molecular formula C35H45ClF3N5O4S and a molecular weight of 724.29 g/mol. Its IUPAC name is N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139416913
Molecular FormulaC35H45ClF3N5O4S
Molecular Weight724.29 g/mol
Exact Mass723.28
IUPAC NameN-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C
InChIInChI=1S/C35H45ClF3N5O4S/c1-32(2,3)44-23-25(22-33(44,4)5)10-7-6-9-24-11-8-12-26(21-24)49(46,47)42-31(45)27-13-14-28(40-30(27)36)43-19-15-29(41-43)48-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,21,25H,6-7,9-10,16-18,20,22-23H2,1-5H3,(H,42,45)
InChIKeyNUMGSRJUVQTNCB-UHFFFAOYSA-N
XLogP7.76
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.29
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416913) is N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC(C)(C)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C.
What is the InChIKey of N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is NUMGSRJUVQTNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N5O4S/c1-32(2,3)44-23-25(22-33(44,4)5)10-7-6-9-24-11-8-12-26(21-24)49(46,47)42-31(45)27-13-14-28(40-30(27)36)43-19-15-29(41-43)48-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,21,25H,6-7,9-10,16-18,20,22-23H2,1-5H3,(H,42,45).
What are the key properties of N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 724.29 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)butyl]phenyl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).