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

C28H31ClFN5O3 — CID 163275691

About 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

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 (PubChem CID 163275691) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163275691
• Molecular Formula: C28H31ClFN5O3
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.21
• IUPAC Name: 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
• SMILES: Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccc4n3CCNC4)C3CCCCC3)cc2F)c(Cl)cc[n+]1[O-]
• InChI: InChI=1S/C28H31ClFN5O3/c1-17-25(22(29)11-13-35(17)38)21-9-7-19(15-23(21)30)32-28(37)26(18-5-3-2-4-6-18)33-27(36)24-10-8-20-16-31-12-14-34(20)24/h7-11,13,15,18,26,31H,2-6,12,14,16H2,1H3,(H,32,37)(H,33,36)/t26-/m0/s1
• InChIKey: JNWDSIFXOSXBGZ-SANMLTNESA-N
• XLogP: 4.31
• TPSA: 102.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccc4n3CCNC4)C3CCCCC3)cc2F)c(Cl)cc[n+]1[O-].

What is the InChIKey of 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?

The InChIKey is JNWDSIFXOSXBGZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-17-25(22(29)11-13-35(17)38)21-9-7-19(15-23(21)30)32-28(37)26(18-5-3-2-4-6-18)33-27(36)24-10-8-20-16-31-12-14-34(20)24/h7-11,13,15,18,26,31H,2-6,12,14,16H2,1H3,(H,32,37)(H,33,36)/t26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 540.04 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163275691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).