5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C26H25ClF4N4O4S — CID 176866222

IUPAC5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCCN1CC[C@H](NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(F)cc3C)ccn2)C1
InChIInChI=1S/C26H25ClF4N4O4S/c1-3-35-9-7-18(14-35)34-40(37,38)24-11-17(6-8-32-24)33-25(36)19-12-21(27)20(26(29,30)31)13-23(19)39-22-5-4-16(28)10-15(22)2/h4-6,8,10-13,18,34H,3,7,9,14H2,1-2H3,(H,32,33,36)/t18-/m0/s1
InChIKeyDXRZGXXAIDMMDG-SFHVURJKSA-N
MW601.02 g/mol
LogP5.62
Rot. Bonds8

About 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 176866222) has the molecular formula C26H25ClF4N4O4S and a molecular weight of 601.02 g/mol. Its IUPAC name is 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
PubChem CID176866222
Molecular FormulaC26H25ClF4N4O4S
Molecular Weight601.02 g/mol
Exact Mass600.12
IUPAC Name5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCCN1CC[C@H](NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(F)cc3C)ccn2)C1
InChIInChI=1S/C26H25ClF4N4O4S/c1-3-35-9-7-18(14-35)34-40(37,38)24-11-17(6-8-32-24)33-25(36)19-12-21(27)20(26(29,30)31)13-23(19)39-22-5-4-16(28)10-15(22)2/h4-6,8,10-13,18,34H,3,7,9,14H2,1-2H3,(H,32,33,36)/t18-/m0/s1
InChIKeyDXRZGXXAIDMMDG-SFHVURJKSA-N
XLogP5.62
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 176866222) is 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is CCN1CC[C@H](NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(F)cc3C)ccn2)C1.
What is the InChIKey of 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The InChIKey is DXRZGXXAIDMMDG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClF4N4O4S/c1-3-35-9-7-18(14-35)34-40(37,38)24-11-17(6-8-32-24)33-25(36)19-12-21(27)20(26(29,30)31)13-23(19)39-22-5-4-16(28)10-15(22)2/h4-6,8,10-13,18,34H,3,7,9,14H2,1-2H3,(H,32,33,36)/t18-/m0/s1.
What are the key properties of 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 601.02 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 176866222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).