2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide

C37H40ClFN8O — CID 156869763

About 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide

2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide (PubChem CID 156869763) has the molecular formula C37H40ClFN8O and a molecular weight of 667.23 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide
• PubChem CID: 156869763
• Molecular Formula: C37H40ClFN8O
• Molecular Weight: 667.23 g/mol
• Exact Mass: 666.30
• IUPAC Name: 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide
• SMILES: CCN1CCN(CC2(NC(=O)c3c(F)cccc3Cl)CCN(c3ccc(-c4cc(-c5cnn(C)c5)cc5ncccc45)cn3)CC2)CC1
• InChI: InChI=1S/C37H40ClFN8O/c1-3-45-16-18-46(19-17-45)25-37(43-36(48)35-31(38)7-4-8-32(35)39)11-14-47(15-12-37)34-10-9-26(22-41-34)30-20-27(28-23-42-44(2)24-28)21-33-29(30)6-5-13-40-33/h4-10,13,20-24H,3,11-12,14-19,25H2,1-2H3,(H,43,48)
• InChIKey: UJXCMGRVRHGDJZ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.23
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide (CID 156869763) is 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide is CCN1CCN(CC2(NC(=O)c3c(F)cccc3Cl)CCN(c3ccc(-c4cc(-c5cnn(C)c5)cc5ncccc45)cn3)CC2)CC1.

What is the InChIKey of 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide?

The InChIKey is UJXCMGRVRHGDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN8O/c1-3-45-16-18-46(19-17-45)25-37(43-36(48)35-31(38)7-4-8-32(35)39)11-14-47(15-12-37)34-10-9-26(22-41-34)30-20-27(28-23-42-44(2)24-28)21-33-29(30)6-5-13-40-33/h4-10,13,20-24H,3,11-12,14-19,25H2,1-2H3,(H,43,48).

What are the key properties of 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide?

2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide has a molecular weight of 667.23 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-[5-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]-2-pyridinyl]piperidin-4-yl]-6-fluorobenzamide is sourced from PubChem (CID 156869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).