N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H35F2N7O3 — CID 118383744

About N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 118383744) has the molecular formula C31H35F2N7O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 118383744
• Molecular Formula: C31H35F2N7O3
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.28
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H35F2N7O3/c1-2-39-9-11-40(12-10-39)24-3-4-25(27(18-24)34-23-7-13-42-14-8-23)31(41)36-30-29-26(37-38-30)5-6-28(35-29)43-19-20-15-21(32)17-22(33)16-20/h3-6,15-18,23,34H,2,7-14,19H2,1H3,(H2,36,37,38,41)
• InChIKey: VRQAZJZSRRIPIX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 118383744) is N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is VRQAZJZSRRIPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O3/c1-2-39-9-11-40(12-10-39)24-3-4-25(27(18-24)34-23-7-13-42-14-8-23)31(41)36-30-29-26(37-38-30)5-6-28(35-29)43-19-20-15-21(32)17-22(33)16-20/h3-6,15-18,23,34H,2,7-14,19H2,1H3,(H2,36,37,38,41).

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 591.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methoxy]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 118383744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).