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

C27H26F3N7O2 — CID 24889102

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

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-ethylcyclopropane-1-carboxamide (PubChem CID 24889102) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 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-ethylcyclopropane-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-ethylcyclopropane-1-carboxamide
• PubChem CID: 24889102
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-ethylcyclopropane-1-carboxamide
• SMILES: CCNC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1
• InChI: InChI=1S/C27H26F3N7O2/c1-3-32-24(38)26(11-12-26)20-14-19(21-22(31)36-37(2)23(21)35-20)15-7-9-17(10-8-15)33-25(39)34-18-6-4-5-16(13-18)27(28,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H2,31,36)(H,32,38)(H2,33,34,39)
• InChIKey: RNYCLNYQRPSFRO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.05
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-ethylcyclopropane-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-ethylcyclopropane-1-carboxamide (CID 24889102) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-ethylcyclopropane-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-ethylcyclopropane-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-ethylcyclopropane-1-carboxamide is CCNC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1.

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-ethylcyclopropane-1-carboxamide?

The InChIKey is RNYCLNYQRPSFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-3-32-24(38)26(11-12-26)20-14-19(21-22(31)36-37(2)23(21)35-20)15-7-9-17(10-8-15)33-25(39)34-18-6-4-5-16(13-18)27(28,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H2,31,36)(H,32,38)(H2,33,34,39).

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-ethylcyclopropane-1-carboxamide?

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-ethylcyclopropane-1-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 5.05, 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-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 24889102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).