N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C27H34F3N5O3SSi — CID 156680968

IUPACN-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc([Si](C)(C)CCC(F)(F)F)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H34F3N5O3SSi/c1-19-17-26(2,3)34(18-19)24-21(25(36)33-39(37,38)20-9-7-6-8-10-20)11-12-22(31-24)35-15-13-23(32-35)40(4,5)16-14-27(28,29)30/h6-13,15,19H,14,16-18H2,1-5H3,(H,33,36)/t19-/m0/s1
InChIKeyWBPAEPKYEJEIBI-IBGZPJMESA-N
MW593.75 g/mol
LogP4.88
Rot. Bonds8

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

N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 156680968) has the molecular formula C27H34F3N5O3SSi and a molecular weight of 593.75 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID156680968
Molecular FormulaC27H34F3N5O3SSi
Molecular Weight593.75 g/mol
Exact Mass593.21
IUPAC NameN-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc([Si](C)(C)CCC(F)(F)F)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C27H34F3N5O3SSi/c1-19-17-26(2,3)34(18-19)24-21(25(36)33-39(37,38)20-9-7-6-8-10-20)11-12-22(31-24)35-15-13-23(32-35)40(4,5)16-14-27(28,29)30/h6-13,15,19H,14,16-18H2,1-5H3,(H,33,36)/t19-/m0/s1
InChIKeyWBPAEPKYEJEIBI-IBGZPJMESA-N
XLogP4.88
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 156680968) is N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc([Si](C)(C)CCC(F)(F)F)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.
What is the InChIKey of N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WBPAEPKYEJEIBI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34F3N5O3SSi/c1-19-17-26(2,3)34(18-19)24-21(25(36)33-39(37,38)20-9-7-6-8-10-20)11-12-22(31-24)35-15-13-23(32-35)40(4,5)16-14-27(28,29)30/h6-13,15,19H,14,16-18H2,1-5H3,(H,33,36)/t19-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-[3-[dimethyl(3,3,3-trifluoropropyl)silyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156680968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).