3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde

C25H31ClF3N7OS — CID 168885460

About 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde

3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde (PubChem CID 168885460) has the molecular formula C25H31ClF3N7OS and a molecular weight of 570.09 g/mol. Its IUPAC name is 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde
• PubChem CID: 168885460
• Molecular Formula: C25H31ClF3N7OS
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.20
• IUPAC Name: 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde
• SMILES: O=Cc1ncc(Cl)s1.[H]/N=C(\C=C(/N)C(F)(F)F)c1cc2c(cn1)nc(CC(C)C)n2C1CCCC(NC)C1
• InChI: InChI=1S/C21H29F3N6.C4H2ClNOS/c1-12(2)7-20-29-17-11-28-16(15(25)9-19(26)21(22,23)24)10-18(17)30(20)14-6-4-5-13(8-14)27-3;5-3-1-6-4(2-7)8-3/h9-14,25,27H,4-8,26H2,1-3H3;1-2H/b19-9-,25-15+
• InChIKey: GMTWHDRAYJWUIN-MIZHUIDESA-N
• XLogP: 5.71
• TPSA: 122.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde?

The IUPAC name of 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde (CID 168885460) is 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde.

What is the SMILES notation for 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde?

The canonical SMILES for 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde is O=Cc1ncc(Cl)s1.[H]/N=C(\C=C(/N)C(F)(F)F)c1cc2c(cn1)nc(CC(C)C)n2C1CCCC(NC)C1.

What is the InChIKey of 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde?

The InChIKey is GMTWHDRAYJWUIN-MIZHUIDESA-N. The full InChI is InChI=1S/C21H29F3N6.C4H2ClNOS/c1-12(2)7-20-29-17-11-28-16(15(25)9-19(26)21(22,23)24)10-18(17)30(20)14-6-4-5-13(8-14)27-3;5-3-1-6-4(2-7)8-3/h9-14,25,27H,4-8,26H2,1-3H3;1-2H/b19-9-,25-15+;.

What are the key properties of 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde?

3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde has a molecular weight of 570.09 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]-N-methylcyclohexan-1-amine;5-chloro-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 168885460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).