1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C20H21ClN6O2 — CID 177114794

IUPAC1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESO=C(NCc1cc2cnccc2[nH]1)C1CCc2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C20H21ClN6O2/c21-17-15-4-5-16(27(15)20(29)18(26-17)25-12-2-1-3-12)19(28)23-10-13-8-11-9-22-7-6-14(11)24-13/h6-9,12,16,24H,1-5,10H2,(H,23,28)(H,25,26)
InChIKeyPGMKKAXHTFDHAD-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.54
Rot. Bonds5

About 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114794) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID177114794
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESO=C(NCc1cc2cnccc2[nH]1)C1CCc2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C20H21ClN6O2/c21-17-15-4-5-16(27(15)20(29)18(26-17)25-12-2-1-3-12)19(28)23-10-13-8-11-9-22-7-6-14(11)24-13/h6-9,12,16,24H,1-5,10H2,(H,23,28)(H,25,26)
InChIKeyPGMKKAXHTFDHAD-UHFFFAOYSA-N
XLogP2.54
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114883
(6S)-1-chloro-3-(4-methoxybutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114876
(6S)-1-chloro-3-[(2,3-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114667
3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114746
3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171758135
(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 90905090
3-[[1-(3-methylphenyl)cyclopropyl]amino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114728
(8S)-3-(benzylamino)-1-chloro-8-ethyl-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114766
1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
CID 22169716
1-chloro-3-[[1-(2-methylphenyl)cyclopropyl]-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114877
(6S)-3-[(3-methoxy-5-methylphenyl)methylamino]-N-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114726
(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963281

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114794) is 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is O=C(NCc1cc2cnccc2[nH]1)C1CCc2c(Cl)nc(NC3CCC3)c(=O)n21.
What is the InChIKey of 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is PGMKKAXHTFDHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-17-15-4-5-16(27(15)20(29)18(26-17)25-12-2-1-3-12)19(28)23-10-13-8-11-9-22-7-6-14(11)24-13/h6-9,12,16,24H,1-5,10H2,(H,23,28)(H,25,26).
What are the key properties of 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).