N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C28H28F3N5O — CID 59463693

About N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59463693) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59463693
• Molecular Formula: C28H28F3N5O
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Cn1nc(N)c2c(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)cc(C(C)(C)C)nc21
• InChI: InChI=1S/C28H28F3N5O/c1-26(2,3)21-15-20(22-23(32)35-36(4)24(22)34-21)16-8-10-19(11-9-16)33-25(37)27(12-13-27)17-6-5-7-18(14-17)28(29,30)31/h5-11,14-15H,12-13H2,1-4H3,(H2,32,35)(H,33,37)
• InChIKey: VJBYJYLQZGRPFA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59463693) is N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cn1nc(N)c2c(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)cc(C(C)(C)C)nc21.

What is the InChIKey of N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is VJBYJYLQZGRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-26(2,3)21-15-20(22-23(32)35-36(4)24(22)34-21)16-8-10-19(11-9-16)33-25(37)27(12-13-27)17-6-5-7-18(14-17)28(29,30)31/h5-11,14-15H,12-13H2,1-4H3,(H2,32,35)(H,33,37).

What are the key properties of N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59463693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).