4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide

C16H16FN3O2 — CID 97220773

IUPAC4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC[C@@H](CO)Cc2ccccc2F)c1
InChIInChI=1S/C16H16FN3O2/c17-14-4-2-1-3-13(14)5-12(10-21)9-20-16(22)15-6-11(7-18)8-19-15/h1-4,6,8,12,19,21H,5,9-10H2,(H,20,22)/t12-/m0/s1
InChIKeyVEDVUOPWSLMVIV-LBPRGKRZSA-N
MW301.32 g/mol
LogP1.61
Rot. Bonds6

About 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide (PubChem CID 97220773) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide
PubChem CID97220773
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC[C@@H](CO)Cc2ccccc2F)c1
InChIInChI=1S/C16H16FN3O2/c17-14-4-2-1-3-13(14)5-12(10-21)9-20-16(22)15-6-11(7-18)8-19-15/h1-4,6,8,12,19,21H,5,9-10H2,(H,20,22)/t12-/m0/s1
InChIKeyVEDVUOPWSLMVIV-LBPRGKRZSA-N
XLogP1.61
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide (CID 97220773) is 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)NC[C@@H](CO)Cc2ccccc2F)c1.
What is the InChIKey of 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VEDVUOPWSLMVIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-14-4-2-1-3-13(14)5-12(10-21)9-20-16(22)15-6-11(7-18)8-19-15/h1-4,6,8,12,19,21H,5,9-10H2,(H,20,22)/t12-/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97220773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).