N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide

C27H28ClN5O2 — CID 140621530

IUPACN-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C27H28ClN5O2/c28-23-4-1-3-21(17-23)27(35)32-14-10-20(11-15-32)19-6-8-24(9-7-19)30-26(34)22-12-16-33(18-22)25-5-2-13-29-31-25/h1-9,13,17,20,22H,10-12,14-16,18H2,(H,30,34)
InChIKeyBQGQODJCVBNJDH-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.61
Rot. Bonds5

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

N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 140621530) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID140621530
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC NameN-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)C1CCN(c2cccnn2)C1
InChIInChI=1S/C27H28ClN5O2/c28-23-4-1-3-21(17-23)27(35)32-14-10-20(11-15-32)19-6-8-24(9-7-19)30-26(34)22-12-16-33(18-22)25-5-2-13-29-31-25/h1-9,13,17,20,22H,10-12,14-16,18H2,(H,30,34)
InChIKeyBQGQODJCVBNJDH-UHFFFAOYSA-N
XLogP4.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyridazin-3-yl-N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenyl]pyrrolidine-3-carboxamide
CID 90012344
N-[4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 140621401
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
1-(3-chlorobenzoyl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 113007193
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-(3-chlorobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17394642
tert-butyl 4-[4-[[(3S)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]amino]phenoxy]piperidine-1-carboxylate
CID 86702075
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 140621535
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-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 140621530) is N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)C1CCN(c2cccnn2)C1.
What is the InChIKey of N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is BQGQODJCVBNJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c28-23-4-1-3-21(17-23)27(35)32-14-10-20(11-15-32)19-6-8-24(9-7-19)30-26(34)22-12-16-33(18-22)25-5-2-13-29-31-25/h1-9,13,17,20,22H,10-12,14-16,18H2,(H,30,34).
What are the key properties of N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide?
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]phenyl]-1-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 140621530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).