N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C28H32F3N5O5S — CID 134393483

IUPACN-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CO)CN1c1nc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)ccc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32F3N5O5S/c1-26(2)16-19(18-37)17-35(26)24-21(25(38)34-42(39,40)20-6-4-3-5-7-20)8-9-22(32-24)36-14-10-23(33-36)41-15-13-27(11-12-27)28(29,30)31/h3-10,14,19,37H,11-13,15-18H2,1-2H3,(H,34,38)
InChIKeyRZZFHRZWOILSKA-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.09
Rot. Bonds10

About N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393483) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393483
Molecular FormulaC28H32F3N5O5S
Molecular Weight607.66 g/mol
Exact Mass607.21
IUPAC NameN-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CO)CN1c1nc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)ccc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32F3N5O5S/c1-26(2)16-19(18-37)17-35(26)24-21(25(38)34-42(39,40)20-6-4-3-5-7-20)8-9-22(32-24)36-14-10-23(33-36)41-15-13-27(11-12-27)28(29,30)31/h3-10,14,19,37H,11-13,15-18H2,1-2H3,(H,34,38)
InChIKeyRZZFHRZWOILSKA-UHFFFAOYSA-N
XLogP4.09
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Elexacaftor
CID 134587348
Vanzacaftor
CID 139399801
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
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
N-(2-methylphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134393476

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393483) is N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CO)CN1c1nc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)ccc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is RZZFHRZWOILSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-26(2)16-19(18-37)17-35(26)24-21(25(38)34-42(39,40)20-6-4-3-5-7-20)8-9-22(32-24)36-14-10-23(33-36)41-15-13-27(11-12-27)28(29,30)31/h3-10,14,19,37H,11-13,15-18H2,1-2H3,(H,34,38).
What are the key properties of N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 607.66 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).