N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C34H33ClF6N6O4 — CID 89465808

About N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465808) has the molecular formula C34H33ClF6N6O4 and a molecular weight of 739.12 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 89465808
• Molecular Formula: C34H33ClF6N6O4
• Molecular Weight: 739.12 g/mol
• Exact Mass: 738.22
• IUPAC Name: N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(Cl)ccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C34H33ClF6N6O4/c1-46-12-8-19(9-13-46)20-2-4-24(27(17-20)47(32(49)34(39,40)41)23-10-14-50-15-11-23)31(48)43-30-29-26(44-45-30)6-7-28(42-29)51-18-21-16-22(35)3-5-25(21)33(36,37)38/h2-7,16-17,19,23H,8-15,18H2,1H3,(H2,43,44,45,48)
• InChIKey: HPXBVXMBYIMGDZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465808) is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(Cl)ccc5C(F)(F)F)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is HPXBVXMBYIMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF6N6O4/c1-46-12-8-19(9-13-46)20-2-4-24(27(17-20)47(32(49)34(39,40)41)23-10-14-50-15-11-23)31(48)43-30-29-26(44-45-30)6-7-28(42-29)51-18-21-16-22(35)3-5-25(21)33(36,37)38/h2-7,16-17,19,23H,8-15,18H2,1H3,(H2,43,44,45,48).

What are the key properties of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?

N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 739.12 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).