1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide

C31H34F3N7O2 — CID 24889777

About 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide (PubChem CID 24889777) has the molecular formula C31H34F3N7O2 and a molecular weight of 593.65 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,N-di(propan-2-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]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 24889777
• Molecular Formula: C31H34F3N7O2
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.27
• IUPAC Name: 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)N(C(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1)C(C)C
• InChI: InChI=1S/C31H34F3N7O2/c1-17(2)41(18(3)4)28(42)30(13-14-30)24-16-23(25-26(35)39-40(5)27(25)38-24)19-9-11-21(12-10-19)36-29(43)37-22-8-6-7-20(15-22)31(32,33)34/h6-12,15-18H,13-14H2,1-5H3,(H2,35,39)(H2,36,37,43)
• InChIKey: NDVBPDUPHFHSME-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
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,N-di(propan-2-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]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide (CID 24889777) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-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]-N,N-di(propan-2-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]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide is CC(C)N(C(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1)C(C)C.

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,N-di(propan-2-yl)cyclopropane-1-carboxamide?

The InChIKey is NDVBPDUPHFHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O2/c1-17(2)41(18(3)4)28(42)30(13-14-30)24-16-23(25-26(35)39-40(5)27(25)38-24)19-9-11-21(12-10-19)36-29(43)37-22-8-6-7-20(15-22)31(32,33)34/h6-12,15-18H,13-14H2,1-5H3,(H2,35,39)(H2,36,37,43).

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,N-di(propan-2-yl)cyclopropane-1-carboxamide?

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 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,N-di(propan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).