N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

C21H23FN4O4 — CID 146450031

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CNC(=O)C3)n(C)c2C)ccc1F
InChIInChI=1S/C21H23FN4O4/c1-10-7-13(5-6-15(10)22)24-20(29)17-11(2)18(26(4)12(17)3)19(28)21(30)25-14-8-16(27)23-9-14/h5-7,14H,8-9H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t14-/m1/s1
InChIKeyFLZMSTHBHXAKIE-CQSZACIVSA-N
MW414.44 g/mol
LogP1.53
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 146450031) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
PubChem CID146450031
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CNC(=O)C3)n(C)c2C)ccc1F
InChIInChI=1S/C21H23FN4O4/c1-10-7-13(5-6-15(10)22)24-20(29)17-11(2)18(26(4)12(17)3)19(28)21(30)25-14-8-16(27)23-9-14/h5-7,14H,8-9H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t14-/m1/s1
InChIKeyFLZMSTHBHXAKIE-CQSZACIVSA-N
XLogP1.53
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide (CID 146450031) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CNC(=O)C3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The InChIKey is FLZMSTHBHXAKIE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-10-7-13(5-6-15(10)22)24-20(29)17-11(2)18(26(4)12(17)3)19(28)21(30)25-14-8-16(27)23-9-14/h5-7,14H,8-9H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t14-/m1/s1.
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-5-oxopyrrolidin-3-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).