6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide

C25H25F4N7O3 — CID 162542925

About 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide

6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 162542925) has the molecular formula C25H25F4N7O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 162542925
• Molecular Formula: C25H25F4N7O3
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: NC(=O)c1cc(F)c(NC2CCCCC2N)nc1Nc1cncc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H25F4N7O3/c26-18-10-17(21(31)37)22(36-23(18)35-20-4-2-1-3-19(20)30)33-14-9-15(12-32-11-14)34-24(38)13-5-7-16(8-6-13)39-25(27,28)29/h5-12,19-20H,1-4,30H2,(H2,31,37)(H,34,38)(H2,33,35,36)
• InChIKey: VLGDTPWSYJXFDQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 157.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide (CID 162542925) is 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC2CCCCC2N)nc1Nc1cncc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is VLGDTPWSYJXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O3/c26-18-10-17(21(31)37)22(36-23(18)35-20-4-2-1-3-19(20)30)33-14-9-15(12-32-11-14)34-24(38)13-5-7-16(8-6-13)39-25(27,28)29/h5-12,19-20H,1-4,30H2,(H2,31,37)(H,34,38)(H2,33,35,36).

What are the key properties of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?

6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 162542925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).