1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide

C31H26F3N7O2 — CID 24889104

About 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 24889104) has the molecular formula C31H26F3N7O2 and a molecular weight of 585.59 g/mol. Its IUPAC name is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide
• PubChem CID: 24889104
• Molecular Formula: C31H26F3N7O2
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.21
• IUPAC Name: 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide
• SMILES: Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(=O)Nc4ccccc4)CC3)nc21
• InChI: InChI=1S/C31H26F3N7O2/c1-41-27-25(26(35)40-41)23(17-24(39-27)30(14-15-30)28(42)36-20-7-3-2-4-8-20)18-10-12-21(13-11-18)37-29(43)38-22-9-5-6-19(16-22)31(32,33)34/h2-13,16-17H,14-15H2,1H3,(H2,35,40)(H,36,42)(H2,37,38,43)
• InChIKey: HKJXXQWOKKGCLA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide (CID 24889104) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(=O)Nc4ccccc4)CC3)nc21.

What is the InChIKey of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide?

The InChIKey is HKJXXQWOKKGCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O2/c1-41-27-25(26(35)40-41)23(17-24(39-27)30(14-15-30)28(42)36-20-7-3-2-4-8-20)18-10-12-21(13-11-18)37-29(43)38-22-9-5-6-19(16-22)31(32,33)34/h2-13,16-17H,14-15H2,1H3,(H2,35,40)(H,36,42)(H2,37,38,43).

What are the key properties of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide?

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 585.59 g/mol, XLogP of 6.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 24889104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).