4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid

C22H19ClN4O4 — CID 10114066

IUPAC4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
SMILESNC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H19ClN4O4/c23-18-17(20(24)28)16-12-26(10-11-27(16)19(18)13-4-2-1-3-5-13)22(31)25-15-8-6-14(7-9-15)21(29)30/h1-9H,10-12H2,(H2,24,28)(H,25,31)(H,29,30)
InChIKeyMRZDZERGURQSBI-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.65
Rot. Bonds4

About 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid

4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid (PubChem CID 10114066) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
PubChem CID10114066
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
SMILESNC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H19ClN4O4/c23-18-17(20(24)28)16-12-26(10-11-27(16)19(18)13-4-2-1-3-5-13)22(31)25-15-8-6-14(7-9-15)21(29)30/h1-9H,10-12H2,(H2,24,28)(H,25,31)(H,29,30)
InChIKeyMRZDZERGURQSBI-UHFFFAOYSA-N
XLogP3.65
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid (CID 10114066) is 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid is NC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The InChIKey is MRZDZERGURQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-18-17(20(24)28)16-12-26(10-11-27(16)19(18)13-4-2-1-3-5-13)22(31)25-15-8-6-14(7-9-15)21(29)30/h1-9H,10-12H2,(H2,24,28)(H,25,31)(H,29,30).
What are the key properties of 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid has a molecular weight of 438.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-carbamoyl-7-chloro-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 10114066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).