N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline

C26H23ClF3N5OS — CID 164593738

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline (PubChem CID 164593738) has the molecular formula C26H23ClF3N5OS and a molecular weight of 546.02 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline.

Molecular Properties

• Compound Name: N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline
• PubChem CID: 164593738
• Molecular Formula: C26H23ClF3N5OS
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline
• SMILES: CCC/C=C\N=C(/C)c1ncn2c(F)c(-c3c(F)ccc(NSc4cc(Cl)cnc4OC)c3F)ccc12
• InChI: InChI=1S/C26H23ClF3N5OS/c1-4-5-6-11-31-15(2)24-20-10-7-17(25(30)35(20)14-33-24)22-18(28)8-9-19(23(22)29)34-37-21-12-16(27)13-32-26(21)36-3/h6-14,34H,4-5H2,1-3H3/b11-6-,31-15+
• InChIKey: ZHPONKPTRHLCGQ-VVSBRKJRSA-N
• XLogP: 7.72
• TPSA: 63.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline?

The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline (CID 164593738) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline.

What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline?

The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline is CCC/C=C\N=C(/C)c1ncn2c(F)c(-c3c(F)ccc(NSc4cc(Cl)cnc4OC)c3F)ccc12.

What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline?

The InChIKey is ZHPONKPTRHLCGQ-VVSBRKJRSA-N. The full InChI is InChI=1S/C26H23ClF3N5OS/c1-4-5-6-11-31-15(2)24-20-10-7-17(25(30)35(20)14-33-24)22-18(28)8-9-19(23(22)29)34-37-21-12-16(27)13-32-26(21)36-3/h6-14,34H,4-5H2,1-3H3/b11-6-,31-15+.

What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline?

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline has a molecular weight of 546.02 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline is sourced from PubChem (CID 164593738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).