N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C27H33N5O4S — CID 134393567

IUPACN-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(COC4(C)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H33N5O4S/c1-19-16-26(2,3)31(17-19)24-22(25(33)30-37(34,35)21-8-6-5-7-9-21)10-11-23(28-24)32-15-12-20(29-32)18-36-27(4)13-14-27/h5-12,15,19H,13-14,16-18H2,1-4H3,(H,30,33)/t19-/m0/s1
InChIKeyFJPUBSMBOLNKRB-IBGZPJMESA-N
MW523.66 g/mol
LogP4.08
Rot. Bonds8

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

N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134393567) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID134393567
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC NameN-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(COC4(C)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H33N5O4S/c1-19-16-26(2,3)31(17-19)24-22(25(33)30-37(34,35)21-8-6-5-7-9-21)10-11-23(28-24)32-15-12-20(29-32)18-36-27(4)13-14-27/h5-12,15,19H,13-14,16-18H2,1-4H3,(H,30,33)/t19-/m0/s1
InChIKeyFJPUBSMBOLNKRB-IBGZPJMESA-N
XLogP4.08
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.08
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-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134393567) is N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]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-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(COC4(C)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.
What is the InChIKey of N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is FJPUBSMBOLNKRB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-19-16-26(2,3)31(17-19)24-22(25(33)30-37(34,35)21-8-6-5-7-9-21)10-11-23(28-24)32-15-12-20(29-32)18-36-27(4)13-14-27/h5-12,15,19H,13-14,16-18H2,1-4H3,(H,30,33)/t19-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-6-[3-[(1-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.08, 8 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-methylcyclopropyl)oxymethyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).