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

C28H30ClN5O2 — CID 140621401

IUPACN-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C28H30ClN5O2/c29-24-7-3-20(4-8-24)18-27(35)33-15-11-22(12-16-33)21-5-9-25(10-6-21)31-28(36)23-13-17-34(19-23)26-2-1-14-30-32-26/h1-10,14,22-23H,11-13,15-19H2,(H,31,36)
InChIKeyNGMNGGUNEGOUDV-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.54
Rot. Bonds6

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

N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 140621401) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID140621401
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC NameN-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C28H30ClN5O2/c29-24-7-3-20(4-8-24)18-27(35)33-15-11-22(12-16-33)21-5-9-25(10-6-21)31-28(36)23-13-17-34(19-23)26-2-1-14-30-32-26/h1-10,14,22-23H,11-13,15-19H2,(H,31,36)
InChIKeyNGMNGGUNEGOUDV-UHFFFAOYSA-N
XLogP4.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-but-3-enoylpiperidin-4-yl)phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621420
N-[4-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621498
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621530
1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
CID 90012344
N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621522
1-pyridazin-3-yl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110269133
1-[2-(4-chlorophenyl)acetyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 113008999
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 140621535
N-[4-[1-(2-cyclopentylacetyl)piperidin-4-yl]phenyl]-1-pyridazin-4-ylpyrrolidine-3-carboxamide
CID 140621400
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
CID 86702075
1-[2-(4-chlorophenyl)acetyl]-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 113006490
4-[5-[(1-pyridazin-3-ylazetidine-3-carbonyl)amino]-2-pyridinyl]piperidine-1-carboxylic acid
CID 90012703

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 140621401) is N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1)C1CCN(c2cccnn2)C1.
What is the InChIKey of N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is NGMNGGUNEGOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c29-24-7-3-20(4-8-24)18-27(35)33-15-11-22(12-16-33)21-5-9-25(10-6-21)31-28(36)23-13-17-34(19-23)26-2-1-14-30-32-26/h1-10,14,22-23H,11-13,15-19H2,(H,31,36).
What are the key properties of N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 140621401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).