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

C21H18ClN5O4 — CID 58761835

IUPAC4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
SMILESNC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C21H18ClN5O4/c22-17-16(19(23)28)15-11-26(8-9-27(15)18(17)13-2-1-7-24-10-13)21(31)25-14-5-3-12(4-6-14)20(29)30/h1-7,10H,8-9,11H2,(H2,23,28)(H,25,31)(H,29,30)
InChIKeyJVQNNGKWDGCFST-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.05
Rot. Bonds4

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

4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid (PubChem CID 58761835) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
PubChem CID58761835
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid
SMILESNC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C21H18ClN5O4/c22-17-16(19(23)28)15-11-26(8-9-27(15)18(17)13-2-1-7-24-10-13)21(31)25-14-5-3-12(4-6-14)20(29)30/h1-7,10H,8-9,11H2,(H2,23,28)(H,25,31)(H,29,30)
InChIKeyJVQNNGKWDGCFST-UHFFFAOYSA-N
XLogP3.05
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid (CID 58761835) is 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-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-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid is NC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)Nc1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
The InChIKey is JVQNNGKWDGCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c22-17-16(19(23)28)15-11-26(8-9-27(15)18(17)13-2-1-7-24-10-13)21(31)25-14-5-3-12(4-6-14)20(29)30/h1-7,10H,8-9,11H2,(H2,23,28)(H,25,31)(H,29,30).
What are the key properties of 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid?
4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid has a molecular weight of 439.86 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 58761835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).