N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide

C33H32FN5O3 — CID 45222603

IUPACN-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C33H32FN5O3/c1-42-30-11-3-23(4-12-30)21-38(33(41)24-6-9-28(10-7-24)39-16-2-15-35-39)22-26-19-25-5-8-27(34)20-31(25)36-32(26)37-17-13-29(40)14-18-37/h2-12,15-16,19-20,29,40H,13-14,17-18,21-22H2,1H3
InChIKeyMJOKSHPRMGZLHW-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.37
Rot. Bonds8

About N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide

N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide (PubChem CID 45222603) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
PubChem CID45222603
Molecular FormulaC33H32FN5O3
Molecular Weight565.65 g/mol
Exact Mass565.25
IUPAC NameN-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C33H32FN5O3/c1-42-30-11-3-23(4-12-30)21-38(33(41)24-6-9-28(10-7-24)39-16-2-15-35-39)22-26-19-25-5-8-27(34)20-31(25)36-32(26)37-17-13-29(40)14-18-37/h2-12,15-16,19-20,29,40H,13-14,17-18,21-22H2,1H3
InChIKeyMJOKSHPRMGZLHW-UHFFFAOYSA-N
XLogP5.37
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide (CID 45222603) is N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide is COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is MJOKSHPRMGZLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-42-30-11-3-23(4-12-30)21-38(33(41)24-6-9-28(10-7-24)39-16-2-15-35-39)22-26-19-25-5-8-27(34)20-31(25)36-32(26)37-17-13-29(40)14-18-37/h2-12,15-16,19-20,29,40H,13-14,17-18,21-22H2,1H3.
What are the key properties of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide?
N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 565.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 45222603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).