trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

C27H23ClF2N6 — CID 146661843

About trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (PubChem CID 146661843) has the molecular formula C27H23ClF2N6 and a molecular weight of 504.97 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
• PubChem CID: 146661843
• Molecular Formula: C27H23ClF2N6
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
• SMILES: N[C@@H]1CCCC[C@H]1n1cc(-c2cnc3ccc(-c4nc[nH]c4-c4cc(Cl)c(F)cc4F)cc3c2)cn1
• InChI: InChI=1S/C27H23ClF2N6/c28-20-9-19(21(29)10-22(20)30)27-26(33-14-34-27)15-5-6-24-16(7-15)8-17(11-32-24)18-12-35-36(13-18)25-4-2-1-3-23(25)31/h5-14,23,25H,1-4,31H2,(H,33,34)/t23-,25-/m1/s1
• InChIKey: LFOTUGFDRCSJHP-ILBGXUMGSA-N
• XLogP: 6.53
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The IUPAC name of trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (CID 146661843) is trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.

What is the SMILES notation for trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The canonical SMILES for trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is N[C@@H]1CCCC[C@H]1n1cc(-c2cnc3ccc(-c4nc[nH]c4-c4cc(Cl)c(F)cc4F)cc3c2)cn1.

What is the InChIKey of trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

The InChIKey is LFOTUGFDRCSJHP-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H23ClF2N6/c28-20-9-19(21(29)10-22(20)30)27-26(33-14-34-27)15-5-6-24-16(7-15)8-17(11-32-24)18-12-35-36(13-18)25-4-2-1-3-23(25)31/h5-14,23,25H,1-4,31H2,(H,33,34)/t23-,25-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?

trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine has a molecular weight of 504.97 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 146661843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).