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

C25H22F3N7O2 — CID 24889449

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

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 24889449) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 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]cyclopropane-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]cyclopropane-1-carboxamide
• PubChem CID: 24889449
• Molecular Formula: C25H22F3N7O2
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
• SMILES: Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(N)=O)CC3)nc21
• InChI: InChI=1S/C25H22F3N7O2/c1-35-21-19(20(29)34-35)17(12-18(33-21)24(9-10-24)22(30)36)13-5-7-15(8-6-13)31-23(37)32-16-4-2-3-14(11-16)25(26,27)28/h2-8,11-12H,9-10H2,1H3,(H2,29,34)(H2,30,36)(H2,31,32,37)
• InChIKey: VMWLTIKULXMSET-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 140.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.40
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]cyclopropane-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]cyclopropane-1-carboxamide (CID 24889449) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-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]cyclopropane-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]cyclopropane-1-carboxamide is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(N)=O)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]cyclopropane-1-carboxamide?

The InChIKey is VMWLTIKULXMSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-35-21-19(20(29)34-35)17(12-18(33-21)24(9-10-24)22(30)36)13-5-7-15(8-6-13)31-23(37)32-16-4-2-3-14(11-16)25(26,27)28/h2-8,11-12H,9-10H2,1H3,(H2,29,34)(H2,30,36)(H2,31,32,37).

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]cyclopropane-1-carboxamide?

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 4.40, 5 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]cyclopropane-1-carboxamide is sourced from PubChem (CID 24889449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).