N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide

C15H13ClFN3O — CID 24857830

IUPACN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyOVRPUVGBRNDNAS-VIFPVBQESA-N
MW305.74 g/mol
LogP3.18
Rot. Bonds3

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide (PubChem CID 24857830) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
PubChem CID24857830
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyOVRPUVGBRNDNAS-VIFPVBQESA-N
XLogP3.18
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide (CID 24857830) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide is C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The InChIKey is OVRPUVGBRNDNAS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide has a molecular weight of 305.74 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 24857830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).