2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid

C30H31FN4O4 — CID 24874854

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)c[nH]2)cc1)C(=O)O
InChIInChI=1S/C30H31FN4O4/c1-4-21-14-23(31)11-18(2)28(21)29(36)35-26(30(37)38)12-19-5-7-22(8-6-19)25-13-20(16-33-25)17-34-27-15-24(39-3)9-10-32-27/h5-11,13-16,26,33H,4,12,17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyXFKGBFGVPMQBFK-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.13
Rot. Bonds11

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid (PubChem CID 24874854) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
PubChem CID24874854
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)c[nH]2)cc1)C(=O)O
InChIInChI=1S/C30H31FN4O4/c1-4-21-14-23(31)11-18(2)28(21)29(36)35-26(30(37)38)12-19-5-7-22(8-6-19)25-13-20(16-33-25)17-34-27-15-24(39-3)9-10-32-27/h5-11,13-16,26,33H,4,12,17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyXFKGBFGVPMQBFK-UHFFFAOYSA-N
XLogP5.13
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid (CID 24874854) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)c[nH]2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?
The InChIKey is XFKGBFGVPMQBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-4-21-14-23(31)11-18(2)28(21)29(36)35-26(30(37)38)12-19-5-7-22(8-6-19)25-13-20(16-33-25)17-34-27-15-24(39-3)9-10-32-27/h5-11,13-16,26,33H,4,12,17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid has a molecular weight of 530.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).