N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H34ClF2N7O3 — CID 123361154

About N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 123361154) has the molecular formula C31H34ClF2N7O3 and a molecular weight of 626.11 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 123361154
• Molecular Formula: C31H34ClF2N7O3
• Molecular Weight: 626.11 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(Cl)ccc5C(F)F)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H34ClF2N7O3/c1-40-10-12-41(13-11-40)22-3-5-24(26(17-22)35-21-8-14-43-15-9-21)31(42)37-30-28-25(38-39-30)6-7-27(36-28)44-18-19-16-20(32)2-4-23(19)29(33)34/h2-7,16-17,21,29,35H,8-15,18H2,1H3,(H2,37,38,39,42)
• InChIKey: VDXFULMXDHVNDX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 123361154) is N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(Cl)ccc5C(F)F)nc34)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is VDXFULMXDHVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N7O3/c1-40-10-12-41(13-11-40)22-3-5-24(26(17-22)35-21-8-14-43-15-9-21)31(42)37-30-28-25(38-39-30)6-7-27(36-28)44-18-19-16-20(32)2-4-23(19)29(33)34/h2-7,16-17,21,29,35H,8-15,18H2,1H3,(H2,37,38,39,42).

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

N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 626.11 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-2-(difluoromethyl)phenyl]methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 123361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).