(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

C29H32FN5O2 — CID 122445983

IUPAC(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C29H32FN5O2/c30-24-9-4-21(5-10-24)6-11-25-12-15-27(33-32-25)31-29(37)23-18-28(36)35(20-23)26-13-7-22(8-14-26)19-34-16-2-1-3-17-34/h4-5,7-10,12-15,23H,1-3,6,11,16-20H2,(H,31,33,37)/t23-/m0/s1
InChIKeyLWLMBVBQXPSEJL-QHCPKHFHSA-N
MW501.61 g/mol
LogP4.38
Rot. Bonds8

About (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 122445983) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID122445983
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C29H32FN5O2/c30-24-9-4-21(5-10-24)6-11-25-12-15-27(33-32-25)31-29(37)23-18-28(36)35(20-23)26-13-7-22(8-14-26)19-34-16-2-1-3-17-34/h4-5,7-10,12-15,23H,1-3,6,11,16-20H2,(H,31,33,37)/t23-/m0/s1
InChIKeyLWLMBVBQXPSEJL-QHCPKHFHSA-N
XLogP4.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(6-(4-methylpiperidin-1-yl)pyridazin-3-yl)phenyl)propionamide
CID 7593463
N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59174010
US11702418, Example 10-40
CID 156495919
2,2,2-trifluoro-N-(4-(6-(4-methylpiperidin-1-yl)pyridazin-3-yl)phenyl)acetamide
CID 7593464
3-[3,5-dimethyl-1-[6-(1-piperidinyl)-3-pyridazinyl]-4-pyrazolyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 16026931
N-[3-[6-[2-(1-benzylpiperidin-4-yl)ethylamino]pyridazin-3-yl]phenyl]acetamide;hydrate;dihydrochloride
CID 49860490
N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 118622458
N-(4-(6-(4-methylpiperazin-1-yl)pyridazin-3-yl)phenyl)propionamide
CID 7593428
N-(4-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)propionamide
CID 7593476
11-(6-imino-3-phenylpyridazin-1-yl)-N-(6-phenylpyridazin-3-yl)undecanamide
CID 24955953
6-oxopiperidine-3-carboxylic acid [1-phenyl-5-(3-propylphenyl)-1H-pyrazol-3-yl]amide
CID 71287832
(3S)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476545

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide (CID 122445983) is (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(CCc2ccc(F)cc2)nn1)[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1.
What is the InChIKey of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LWLMBVBQXPSEJL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32FN5O2/c30-24-9-4-21(5-10-24)6-11-25-12-15-27(33-32-25)31-29(37)23-18-28(36)35(20-23)26-13-7-22(8-14-26)19-34-16-2-1-3-17-34/h4-5,7-10,12-15,23H,1-3,6,11,16-20H2,(H,31,33,37)/t23-/m0/s1.
What are the key properties of (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122445983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).