(5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol

C25H22ClFN8O2S — CID 168885446

About (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol

(5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol (PubChem CID 168885446) has the molecular formula C25H22ClFN8O2S and a molecular weight of 553.02 g/mol. Its IUPAC name is (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol.

Molecular Properties

• Compound Name: (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol
• PubChem CID: 168885446
• Molecular Formula: C25H22ClFN8O2S
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.13
• IUPAC Name: (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol
• SMILES: CO[C@H]1C/C(=N\C(O)c2ncc(Cl)s2)CC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1
• InChI: InChI=1S/C25H22ClFN8O2S/c1-37-16-9-14(32-24(36)25-29-13-21(26)38-25)8-15(10-16)34-20-11-22(35-30-6-7-31-35)28-12-19(20)33-23(34)17-4-2-3-5-18(17)27/h2-7,11-13,15-16,24,36H,8-10H2,1H3/b32-14-/t15?,16-,24?/m0/s1
• InChIKey: NVCWRUPLMRMVTI-UVTXJDRTSA-N
• XLogP: 4.80
• TPSA: 116.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol?

The IUPAC name of (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol (CID 168885446) is (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol.

What is the SMILES notation for (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol?

The canonical SMILES for (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol is CO[C@H]1C/C(=N\C(O)c2ncc(Cl)s2)CC(n2c(-c3ccccc3F)nc3cnc(-n4nccn4)cc32)C1.

What is the InChIKey of (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol?

The InChIKey is NVCWRUPLMRMVTI-UVTXJDRTSA-N. The full InChI is InChI=1S/C25H22ClFN8O2S/c1-37-16-9-14(32-24(36)25-29-13-21(26)38-25)8-15(10-16)34-20-11-22(35-30-6-7-31-35)28-12-19(20)33-23(34)17-4-2-3-5-18(17)27/h2-7,11-13,15-16,24,36H,8-10H2,1H3/b32-14-/t15?,16-,24?/m0/s1.

What are the key properties of (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol?

(5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol has a molecular weight of 553.02 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-1,3-thiazol-2-yl)-[(Z)-[(5R)-3-[2-(2-fluorophenyl)-6-(triazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-5-methoxycyclohexylidene]amino]methanol is sourced from PubChem (CID 168885446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).