N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide

C20H21ClF3N5O — CID 24997128

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
SMILESCn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C
InChIInChI=1S/C20H21ClF3N5O/c1-28-17(16-7-8-26-29(16)2)10-14(18(28)21)19(30)27-13(11-25)9-12-5-3-4-6-15(12)20(22,23)24/h3-8,10,13H,9,11,25H2,1-2H3,(H,27,30)/t13-/m0/s1
InChIKeyQYWONZONZDVECW-ZDUSSCGKSA-N
MW439.87 g/mol
LogP3.40
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide (PubChem CID 24997128) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
PubChem CID24997128
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
SMILESCn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C
InChIInChI=1S/C20H21ClF3N5O/c1-28-17(16-7-8-26-29(16)2)10-14(18(28)21)19(30)27-13(11-25)9-12-5-3-4-6-15(12)20(22,23)24/h3-8,10,13H,9,11,25H2,1-2H3,(H,27,30)/t13-/m0/s1
InChIKeyQYWONZONZDVECW-ZDUSSCGKSA-N
XLogP3.40
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide (CID 24997128) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide is Cn1nccc1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c(Cl)n1C.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
The InChIKey is QYWONZONZDVECW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-28-17(16-7-8-26-29(16)2)10-14(18(28)21)19(30)27-13(11-25)9-12-5-3-4-6-15(12)20(22,23)24/h3-8,10,13H,9,11,25H2,1-2H3,(H,27,30)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide has a molecular weight of 439.87 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 24997128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).