(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

C24H31N5O2 — CID 90012464

IUPAC(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-17(2)23(30)28-14-10-19(11-15-28)18-5-7-21(8-6-18)29(22-4-3-12-26-27-22)24(31)20-9-13-25-16-20/h3-8,12,17,19-20,25H,9-11,13-16H2,1-2H3/t20-/m0/s1
InChIKeyZGLJQGWWLSJIEX-FQEVSTJZSA-N
MW421.55 g/mol
LogP3.11
Rot. Bonds5

About (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 90012464) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID90012464
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-17(2)23(30)28-14-10-19(11-15-28)18-5-7-21(8-6-18)29(22-4-3-12-26-27-22)24(31)20-9-13-25-16-20/h3-8,12,17,19-20,25H,9-11,13-16H2,1-2H3/t20-/m0/s1
InChIKeyZGLJQGWWLSJIEX-FQEVSTJZSA-N
XLogP3.11
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 90012464) is (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is CC(C)C(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is ZGLJQGWWLSJIEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17(2)23(30)28-14-10-19(11-15-28)18-5-7-21(8-6-18)29(22-4-3-12-26-27-22)24(31)20-9-13-25-16-20/h3-8,12,17,19-20,25H,9-11,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90012464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).