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

C30H32F5N5O3 — CID 175963876

IUPACN-[(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
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccc4n3CCN(C)C4)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C30H32F5N5O3/c1-18-25(23(30(33,34)35)11-13-40(18)43)19-5-7-21(8-6-19)36-28(42)26(20-4-3-12-29(31,32)16-20)37-27(41)24-10-9-22-17-38(2)14-15-39(22)24/h5-11,13,20,26H,3-4,12,14-17H2,1-2H3,(H,36,42)(H,37,41)/t20-,26-/m0/s1
InChIKeyLYGCEXKXZACLMV-FNZWTVRRSA-N
MW605.61 g/mol
LogP5.12
Rot. Bonds6

About 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

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 (PubChem CID 175963876) has the molecular formula C30H32F5N5O3 and a molecular weight of 605.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID175963876
Molecular FormulaC30H32F5N5O3
Molecular Weight605.61 g/mol
Exact Mass605.24
IUPAC NameN-[(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
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccc4n3CCN(C)C4)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C30H32F5N5O3/c1-18-25(23(30(33,34)35)11-13-40(18)43)19-5-7-21(8-6-19)36-28(42)26(20-4-3-12-29(31,32)16-20)37-27(41)24-10-9-22-17-38(2)14-15-39(22)24/h5-11,13,20,26H,3-4,12,14-17H2,1-2H3,(H,36,42)(H,37,41)/t20-,26-/m0/s1
InChIKeyLYGCEXKXZACLMV-FNZWTVRRSA-N
XLogP5.12
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 55.12
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-[(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 with MolForge

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Related Compounds

(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
CID 163275733
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-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
CID 164514257
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-[(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-[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-[(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)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
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-[(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
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccc4n3CCN(C)C4)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of 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?
The InChIKey is LYGCEXKXZACLMV-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H32F5N5O3/c1-18-25(23(30(33,34)35)11-13-40(18)43)19-5-7-21(8-6-19)36-28(42)26(20-4-3-12-29(31,32)16-20)37-27(41)24-10-9-22-17-38(2)14-15-39(22)24/h5-11,13,20,26H,3-4,12,14-17H2,1-2H3,(H,36,42)(H,37,41)/t20-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175963876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).