methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate

C16H13F2N3O3 — CID 99848117

IUPACmethyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F2N3O3/c1-24-15(22)6-13(11-3-2-10(17)5-12(11)18)21-16(23)14-4-9(7-19)8-20-14/h2-5,8,13,20H,6H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyVPZDANOAADUPPR-ZDUSSCGKSA-N
MW333.29 g/mol
LogP2.20
Rot. Bonds5

About methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate

methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate (PubChem CID 99848117) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate
PubChem CID99848117
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Namemethyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F2N3O3/c1-24-15(22)6-13(11-3-2-10(17)5-12(11)18)21-16(23)14-4-9(7-19)8-20-14/h2-5,8,13,20H,6H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyVPZDANOAADUPPR-ZDUSSCGKSA-N
XLogP2.20
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate (CID 99848117) is methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate is COC(=O)C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1ccc(F)cc1F.
What is the InChIKey of methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate?
The InChIKey is VPZDANOAADUPPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-24-15(22)6-13(11-3-2-10(17)5-12(11)18)21-16(23)14-4-9(7-19)8-20-14/h2-5,8,13,20H,6H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate?
methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate has a molecular weight of 333.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 99848117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).