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

C27H31F2N5O4S — CID 134393655

IUPACN-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H31F2N5O4S/c1-18-15-26(2,3)33(16-18)23-20(24(35)32-39(36,37)19-7-5-4-6-8-19)9-10-21(30-23)34-14-11-22(31-34)38-17-27(12-13-27)25(28)29/h4-11,14,18,25H,12-13,15-17H2,1-3H3,(H,32,35)/t18-/m0/s1
InChIKeyJSWYUNXPDUYODY-SFHVURJKSA-N
MW559.64 g/mol
LogP4.43
Rot. Bonds9

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

N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134393655) has the molecular formula C27H31F2N5O4S and a molecular weight of 559.64 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID134393655
Molecular FormulaC27H31F2N5O4S
Molecular Weight559.64 g/mol
Exact Mass559.21
IUPAC NameN-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H31F2N5O4S/c1-18-15-26(2,3)33(16-18)23-20(24(35)32-39(36,37)19-7-5-4-6-8-19)9-10-21(30-23)34-14-11-22(31-34)38-17-27(12-13-27)25(28)29/h4-11,14,18,25H,12-13,15-17H2,1-3H3,(H,32,35)/t18-/m0/s1
InChIKeyJSWYUNXPDUYODY-SFHVURJKSA-N
XLogP4.43
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.43
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-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134393655) is N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]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-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(OCC4(C(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.
What is the InChIKey of N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is JSWYUNXPDUYODY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F2N5O4S/c1-18-15-26(2,3)33(16-18)23-20(24(35)32-39(36,37)19-7-5-4-6-8-19)9-10-21(30-23)34-14-11-22(31-34)38-17-27(12-13-27)25(28)29/h4-11,14,18,25H,12-13,15-17H2,1-3H3,(H,32,35)/t18-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-6-[3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.43, 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-(difluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).