N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

C27H31F4N5O4S2 — CID 161422306

IUPACN-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2F)C(C)(C)C1.S
InChIInChI=1S/C27H29F4N5O4S.H2S/c1-17-14-25(2,3)35(15-17)23-18(24(37)34-41(38,39)20-7-5-4-6-19(20)28)8-9-21(32-23)36-13-10-22(33-36)40-16-26(11-12-26)27(29,30)31;/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,34,37);1H2/t17-;/m0./s1
InChIKeyVWWYPHYOJTUGPT-LMOVPXPDSA-N
MW629.70 g/mol
LogP4.98
Rot. Bonds8

About N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 161422306) has the molecular formula C27H31F4N5O4S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
PubChem CID161422306
Molecular FormulaC27H31F4N5O4S2
Molecular Weight629.70 g/mol
Exact Mass629.18
IUPAC NameN-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2F)C(C)(C)C1.S
InChIInChI=1S/C27H29F4N5O4S.H2S/c1-17-14-25(2,3)35(15-17)23-18(24(37)34-41(38,39)20-7-5-4-6-19(20)28)8-9-21(32-23)36-13-10-22(33-36)40-16-26(11-12-26)27(29,30)31;/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,34,37);1H2/t17-;/m0./s1
InChIKeyVWWYPHYOJTUGPT-LMOVPXPDSA-N
XLogP4.98
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.70
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane with MolForge

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Related Compounds

Vanzacaftor
CID 139399801
Elexacaftor
CID 134587348
Bamocaftor
CID 134393443
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623734
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]pyrazol-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623735
(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623741
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623743
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)pyrazol-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156623746
N-(2-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393444
N-(4-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393446
N-(benzenesulfonyl)-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393447
N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393472

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The IUPAC name of N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 161422306) is N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.
What is the SMILES notation for N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The canonical SMILES for N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is C[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2F)C(C)(C)C1.S.
What is the InChIKey of N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The InChIKey is VWWYPHYOJTUGPT-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H29F4N5O4S.H2S/c1-17-14-25(2,3)35(15-17)23-18(24(37)34-41(38,39)20-7-5-4-6-19(20)28)8-9-21(32-23)36-13-10-22(33-36)40-16-26(11-12-26)27(29,30)31;/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,34,37);1H2/t17-;/m0./s1.
What are the key properties of N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 629.70 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 161422306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).