N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H32F3N5O4S — CID 134393584

IUPACN-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(COCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C28H32F3N5O4S/c1-19-15-26(2,3)35(16-19)24-22(25(37)34-41(38,39)21-7-5-4-6-8-21)9-10-23(32-24)36-14-11-20(33-36)17-40-18-27(12-13-27)28(29,30)31/h4-11,14,19H,12-13,15-18H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyGYQTXCNCGVCKPK-IBGZPJMESA-N
MW591.66 g/mol
LogP4.87
Rot. Bonds9

About N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134393584) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID134393584
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC NameN-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(COCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C28H32F3N5O4S/c1-19-15-26(2,3)35(16-19)24-22(25(37)34-41(38,39)21-7-5-4-6-8-21)9-10-23(32-24)36-14-11-20(33-36)17-40-18-27(12-13-27)28(29,30)31/h4-11,14,19H,12-13,15-18H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyGYQTXCNCGVCKPK-IBGZPJMESA-N
XLogP4.87
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134393584) is N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(COCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.
What is the InChIKey of N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GYQTXCNCGVCKPK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-19-15-26(2,3)35(16-19)24-22(25(37)34-41(38,39)21-7-5-4-6-8-21)9-10-23(32-24)36-14-11-20(33-36)17-40-18-27(12-13-27)28(29,30)31/h4-11,14,19H,12-13,15-18H2,1-3H3,(H,34,37)/t19-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).