N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

C25H23ClFN7O2S — CID 168885654

About N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (PubChem CID 168885654) has the molecular formula C25H23ClFN7O2S and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• PubChem CID: 168885654
• Molecular Formula: C25H23ClFN7O2S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• SMILES: [H]/N=C/C=C(N)c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)[C@H]1O
• InChI: InChI=1S/C25H23ClFN7O2S/c26-21-12-31-25(37-21)24(36)33-16-6-3-7-19(22(16)35)34-20-10-17(15(29)8-9-28)30-11-18(20)32-23(34)13-4-1-2-5-14(13)27/h1-2,4-5,8-12,16,19,22,28,35H,3,6-7,29H2,(H,33,36)/b15-8?,28-9+/t16-,19+,22+/m0/s1
• InChIKey: JGROMCOWEKJUCD-DZYGMECCSA-N
• XLogP: 4.18
• TPSA: 142.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (CID 168885654) is N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is [H]/N=C/C=C(N)c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)[C@H]1O.

What is the InChIKey of N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The InChIKey is JGROMCOWEKJUCD-DZYGMECCSA-N. The full InChI is InChI=1S/C25H23ClFN7O2S/c26-21-12-31-25(37-21)24(36)33-16-6-3-7-19(22(16)35)34-20-10-17(15(29)8-9-28)30-11-18(20)32-23(34)13-4-1-2-5-14(13)27/h1-2,4-5,8-12,16,19,22,28,35H,3,6-7,29H2,(H,33,36)/b15-8?,28-9+/t16-,19+,22+/m0/s1.

What are the key properties of N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide has a molecular weight of 540.02 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R)-3-[6-(1-amino-3-iminoprop-1-enyl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-hydroxycyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).