N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

C24H22Cl2FN5O4S — CID 135547993

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)cc1Cl
InChIInChI=1S/C24H22Cl2FN5O4S/c1-37(35,36)30-10-15-3-2-13(6-18(15)25)17-11-29-32-23(17)16-8-21(28-9-16)24(34)31-22(12-33)14-4-5-20(27)19(26)7-14/h2-9,11,22,28,30,33H,10,12H2,1H3,(H,29,32)(H,31,34)/t22-/m1/s1
InChIKeyGYAGTFGPJNZWQG-JOCHJYFZSA-N
MW566.44 g/mol
LogP4.03
Rot. Bonds9

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 135547993) has the molecular formula C24H22Cl2FN5O4S and a molecular weight of 566.44 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID135547993
Molecular FormulaC24H22Cl2FN5O4S
Molecular Weight566.44 g/mol
Exact Mass565.08
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)cc1Cl
InChIInChI=1S/C24H22Cl2FN5O4S/c1-37(35,36)30-10-15-3-2-13(6-18(15)25)17-11-29-32-23(17)16-8-21(28-9-16)24(34)31-22(12-33)14-4-5-20(27)19(26)7-14/h2-9,11,22,28,30,33H,10,12H2,1H3,(H,29,32)(H,31,34)/t22-/m1/s1
InChIKeyGYAGTFGPJNZWQG-JOCHJYFZSA-N
XLogP4.03
TPSA139.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (CID 135547993) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is CS(=O)(=O)NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)cc1Cl.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GYAGTFGPJNZWQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O4S/c1-37(35,36)30-10-15-3-2-13(6-18(15)25)17-11-29-32-23(17)16-8-21(28-9-16)24(34)31-22(12-33)14-4-5-20(27)19(26)7-14/h2-9,11,22,28,30,33H,10,12H2,1H3,(H,29,32)(H,31,34)/t22-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 566.44 g/mol, XLogP of 4.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135547993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).