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

C29H30ClF2N5O3 — CID 175963865

IUPACN-[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
SMILESCc1c(-c2ccc(NC(=O)C(NC(=O)c3ccc4n3CCN(C)C4)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-]
InChIInChI=1S/C29H30ClF2N5O3/c1-16-25(23(30)9-10-37(16)40)17-3-5-19(6-4-17)33-28(39)26(18-13-21-22(14-18)29(21,31)32)34-27(38)24-8-7-20-15-35(2)11-12-36(20)24/h3-10,18,21-22,26H,11-15H2,1-2H3,(H,33,39)(H,34,38)/t18?,21-,22+,26?
InChIKeyFGPYGGAIBDDDBK-LQFOMQQRSA-N
MW570.04 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 175963865) has the molecular formula C29H30ClF2N5O3 and a molecular weight of 570.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175963865
Molecular FormulaC29H30ClF2N5O3
Molecular Weight570.04 g/mol
Exact Mass569.20
IUPAC NameN-[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
SMILESCc1c(-c2ccc(NC(=O)C(NC(=O)c3ccc4n3CCN(C)C4)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-]
InChIInChI=1S/C29H30ClF2N5O3/c1-16-25(23(30)9-10-37(16)40)17-3-5-19(6-4-17)33-28(39)26(18-13-21-22(14-18)29(21,31)32)34-27(38)24-8-7-20-15-35(2)11-12-36(20)24/h3-10,18,21-22,26H,11-15H2,1-2H3,(H,33,39)(H,34,38)/t18?,21-,22+,26?
InChIKeyFGPYGGAIBDDDBK-LQFOMQQRSA-N
XLogP4.22
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[(1S)-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-methylpyrazole-3-carboxamide
CID 164514297
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963876
2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
CID 170425442
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-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 175963882
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514418
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 163275691
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
N-[(1R)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514380
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc(NC(=O)C(NC(=O)c3ccc4n3CCN(C)C4)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-].
What is the InChIKey of 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?
The InChIKey is FGPYGGAIBDDDBK-LQFOMQQRSA-N. The full InChI is InChI=1S/C29H30ClF2N5O3/c1-16-25(23(30)9-10-37(16)40)17-3-5-19(6-4-17)33-28(39)26(18-13-21-22(14-18)29(21,31)32)34-27(38)24-8-7-20-15-35(2)11-12-36(20)24/h3-10,18,21-22,26H,11-15H2,1-2H3,(H,33,39)(H,34,38)/t18?,21-,22+,26?.
What are the key properties of 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?
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 has a molecular weight of 570.04 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175963865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).