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

C28H32F2N6O5S — CID 166761971

IUPAC6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(C)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N=O)c2)C(C)(C)C1
InChIInChI=1S/C28H32F2N6O5S/c1-18-15-26(2,3)35(16-18)24-21(25(37)34-42(39,40)20-7-5-6-19(14-20)33-38)8-9-22(31-24)36-13-10-23(32-36)41-17-28(11-12-28)27(4,29)30/h5-10,13-14,18H,11-12,15-17H2,1-4H3,(H,34,37)/t18-/m0/s1
InChIKeyCTDKOWUHUBEZKE-SFHVURJKSA-N
MW602.66 g/mol
LogP5.22
Rot. Bonds10

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

6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 166761971) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID166761971
Molecular FormulaC28H32F2N6O5S
Molecular Weight602.66 g/mol
Exact Mass602.21
IUPAC Name6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCC4(C(C)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N=O)c2)C(C)(C)C1
InChIInChI=1S/C28H32F2N6O5S/c1-18-15-26(2,3)35(16-18)24-21(25(37)34-42(39,40)20-7-5-6-19(14-20)33-38)8-9-22(31-24)36-13-10-23(32-36)41-17-28(11-12-28)27(4,29)30/h5-10,13-14,18H,11-12,15-17H2,1-4H3,(H,34,37)/t18-/m0/s1
InChIKeyCTDKOWUHUBEZKE-SFHVURJKSA-N
XLogP5.22
TPSA135.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 166761971) is 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(OCC4(C(C)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N=O)c2)C(C)(C)C1.
What is the InChIKey of 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is CTDKOWUHUBEZKE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c1-18-15-26(2,3)35(16-18)24-21(25(37)34-42(39,40)20-7-5-6-19(14-20)33-38)8-9-22(31-24)36-13-10-23(32-36)41-17-28(11-12-28)27(4,29)30/h5-10,13-14,18H,11-12,15-17H2,1-4H3,(H,34,37)/t18-/m0/s1.
What are the key properties of 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 602.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]pyrazol-1-yl]-N-(3-nitrosophenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166761971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).