2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C30H34ClN5O3 — CID 170425408

IUPAC2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCC(=O)N1CCn2c(ccc2C(=O)NC(C(=O)Nc2ccc(-c3c(Cl)ccnc3C)cc2)C2CCCCC2)C1
InChIInChI=1S/C30H34ClN5O3/c1-19-27(25(31)14-15-32-19)21-8-10-23(11-9-21)33-30(39)28(22-6-4-3-5-7-22)34-29(38)26-13-12-24-18-35(20(2)37)16-17-36(24)26/h8-15,22,28H,3-7,16-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyNBXKRHMSDRZSSH-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.19
Rot. Bonds6

About 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 170425408) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID170425408
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCC(=O)N1CCn2c(ccc2C(=O)NC(C(=O)Nc2ccc(-c3c(Cl)ccnc3C)cc2)C2CCCCC2)C1
InChIInChI=1S/C30H34ClN5O3/c1-19-27(25(31)14-15-32-19)21-8-10-23(11-9-21)33-30(39)28(22-6-4-3-5-7-22)34-29(38)26-13-12-24-18-35(20(2)37)16-17-36(24)26/h8-15,22,28H,3-7,16-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyNBXKRHMSDRZSSH-UHFFFAOYSA-N
XLogP5.19
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

N-[1-cycloheptyl-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425451
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425432
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425387
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963865
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
(2S)-2-amino-N-[4-(4-chloro-2-methyl-3-pyridinyl)phenyl]-2-[(1S)-3,3-difluorocyclohexyl]acetamide
CID 175462705
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 170425359
N-[(1S)-1-cyclohexyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 162362366
N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514376

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 170425408) is 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide is CC(=O)N1CCn2c(ccc2C(=O)NC(C(=O)Nc2ccc(-c3c(Cl)ccnc3C)cc2)C2CCCCC2)C1.
What is the InChIKey of 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is NBXKRHMSDRZSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-19-27(25(31)14-15-32-19)21-8-10-23(11-9-21)33-30(39)28(22-6-4-3-5-7-22)34-29(38)26-13-12-24-18-35(20(2)37)16-17-36(24)26/h8-15,22,28H,3-7,16-18H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 170425408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).