N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

C31H34Cl2N6O2 — CID 158516657

About N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 158516657) has the molecular formula C31H34Cl2N6O2 and a molecular weight of 593.56 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 158516657
• Molecular Formula: C31H34Cl2N6O2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H34Cl2N6O2/c1-39-12-8-19(9-13-39)20-2-5-25(28(18-20)34-23-10-14-41-15-11-23)31(40)36-30-29-27(37-38-30)7-4-24(35-29)17-21-16-22(32)3-6-26(21)33/h2-7,16,18-19,23,34H,8-15,17H2,1H3,(H2,36,37,38,40)
• InChIKey: KZPIGYJNRUMOJU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 158516657) is N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(Cl)ccc5Cl)nc34)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is KZPIGYJNRUMOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O2/c1-39-12-8-19(9-13-39)20-2-5-25(28(18-20)34-23-10-14-41-15-11-23)31(40)36-30-29-27(37-38-30)7-4-24(35-29)17-21-16-22(32)3-6-26(21)33/h2-7,16,18-19,23,34H,8-15,17H2,1H3,(H2,36,37,38,40).

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

N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 593.56 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dichlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 158516657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).