N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide

C22H21ClN4O3 — CID 142336786

IUPACN-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide
SMILESCOc1cc(N2C[C@H](C)n3ccc(NC(=O)c4cnccc4C)c3C2=O)ccc1Cl
InChIInChI=1S/C22H21ClN4O3/c1-13-6-8-24-11-16(13)21(28)25-18-7-9-26-14(2)12-27(22(29)20(18)26)15-4-5-17(23)19(10-15)30-3/h4-11,14H,12H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyYQTZOZHPJDGCHC-AWEZNQCLSA-N
MW424.89 g/mol
LogP4.33
Rot. Bonds4

About N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide

N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide (PubChem CID 142336786) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide
PubChem CID142336786
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide
SMILESCOc1cc(N2C[C@H](C)n3ccc(NC(=O)c4cnccc4C)c3C2=O)ccc1Cl
InChIInChI=1S/C22H21ClN4O3/c1-13-6-8-24-11-16(13)21(28)25-18-7-9-26-14(2)12-27(22(29)20(18)26)15-4-5-17(23)19(10-15)30-3/h4-11,14H,12H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyYQTZOZHPJDGCHC-AWEZNQCLSA-N
XLogP4.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155661706
N-[(4S)-6-fluoro-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide
CID 142336895
3-chloro-N-(5-chloro-2,4-dimethoxyphenyl)pyridine-4-carboxamide
CID 66464599
(4S)-2-(5-chlorothiophen-3-yl)-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336840
(7S)-5-(4-chloro-3-methylphenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694283
6-chloro-N-[(7S)-5-(3,4-dichlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyrazine-2-carboxamide
CID 118693853
(7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159328172
(7S)-5-(3,4-dichlorophenyl)-N-(2,6-dimethyl-4-pyridinyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
CID 161145870
4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270694
(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336787
(4S)-2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336870
(4S)-2-[4-(difluoromethyl)phenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336809

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide (CID 142336786) is N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide is COc1cc(N2C[C@H](C)n3ccc(NC(=O)c4cnccc4C)c3C2=O)ccc1Cl.
What is the InChIKey of N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is YQTZOZHPJDGCHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-6-8-24-11-16(13)21(28)25-18-7-9-26-14(2)12-27(22(29)20(18)26)15-4-5-17(23)19(10-15)30-3/h4-11,14H,12H2,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide?
N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 142336786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).