N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide

C27H28F3N5O3 — CID 90862770

About N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide

N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide (PubChem CID 90862770) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide
• PubChem CID: 90862770
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
• InChI: InChI=1S/C27H28F3N5O3/c1-16(31-2)24(36)32-26(13-14-26)17-4-6-18(7-5-17)34-15-12-21-22(25(34)37)35(33-23(21)27(28,29)30)19-8-10-20(38-3)11-9-19/h4-11,16,31H,12-15H2,1-3H3,(H,32,36)
• InChIKey: QTUSVSORXREPJQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide (CID 90862770) is N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1.

What is the InChIKey of N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide?

The InChIKey is QTUSVSORXREPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-16(31-2)24(36)32-26(13-14-26)17-4-6-18(7-5-17)34-15-12-21-22(25(34)37)35(33-23(21)27(28,29)30)19-8-10-20(38-3)11-9-19/h4-11,16,31H,12-15H2,1-3H3,(H,32,36).

What are the key properties of N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide?

N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide has a molecular weight of 527.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide is sourced from PubChem (CID 90862770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).