N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C29H28F4N6O — CID 59463724

About N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59463724) has the molecular formula C29H28F4N6O and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59463724
• Molecular Formula: C29H28F4N6O
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Nc1nn(CCN2CCCC2)c2nccc(-c3ccc(NC(=O)C4(c5cc(C(F)(F)F)ccc5F)CC4)cc3)c12
• InChI: InChI=1S/C29H28F4N6O/c30-23-8-5-19(29(31,32)33)17-22(23)28(10-11-28)27(40)36-20-6-3-18(4-7-20)21-9-12-35-26-24(21)25(34)37-39(26)16-15-38-13-1-2-14-38/h3-9,12,17H,1-2,10-11,13-16H2,(H2,34,37)(H,36,40)
• InChIKey: KRPHHNDJTCZXDP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59463724) is N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Nc1nn(CCN2CCCC2)c2nccc(-c3ccc(NC(=O)C4(c5cc(C(F)(F)F)ccc5F)CC4)cc3)c12.

What is the InChIKey of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is KRPHHNDJTCZXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O/c30-23-8-5-19(29(31,32)33)17-22(23)28(10-11-28)27(40)36-20-6-3-18(4-7-20)21-9-12-35-26-24(21)25(34)37-39(26)16-15-38-13-1-2-14-38/h3-9,12,17H,1-2,10-11,13-16H2,(H2,34,37)(H,36,40).

What are the key properties of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).