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

C26H27N5O2 — CID 90013057

IUPAC(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)C1
InChIInChI=1S/C26H27N5O2/c1-18-5-2-3-6-23(18)26(33)30-16-21(17-30)19-8-10-22(11-9-19)31(24-7-4-13-28-29-24)25(32)20-12-14-27-15-20/h2-11,13,20-21,27H,12,14-17H2,1H3/t20-/m0/s1
InChIKeyJDXUPUKYLBXUHA-FQEVSTJZSA-N
MW441.54 g/mol
LogP3.30
Rot. Bonds5

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

(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 90013057) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID90013057
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)C1
InChIInChI=1S/C26H27N5O2/c1-18-5-2-3-6-23(18)26(33)30-16-21(17-30)19-8-10-22(11-9-19)31(24-7-4-13-28-29-24)25(32)20-12-14-27-15-20/h2-11,13,20-21,27H,12,14-17H2,1H3/t20-/m0/s1
InChIKeyJDXUPUKYLBXUHA-FQEVSTJZSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.30
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-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 90013057) is (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is Cc1ccccc1C(=O)N1CC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)C1.
What is the InChIKey of (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is JDXUPUKYLBXUHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-5-2-3-6-23(18)26(33)30-16-21(17-30)19-8-10-22(11-9-19)31(24-7-4-13-28-29-24)25(32)20-12-14-27-15-20/h2-11,13,20-21,27H,12,14-17H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.30, 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-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90013057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).