5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide

C20H21Cl2FN4O — CID 44527557

IUPAC5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESO=C(NC1CC1)c1cnc(N2CCN(Cc3c(F)cccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2FN4O/c21-16-2-1-3-18(23)15(16)12-26-6-8-27(9-7-26)19-17(22)10-13(11-24-19)20(28)25-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,25,28)
InChIKeyBECPLBAJCCRZQM-UHFFFAOYSA-N
MW423.32 g/mol
LogP3.74
Rot. Bonds5

About 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide

5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide (PubChem CID 44527557) has the molecular formula C20H21Cl2FN4O and a molecular weight of 423.32 g/mol. Its IUPAC name is 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide
PubChem CID44527557
Molecular FormulaC20H21Cl2FN4O
Molecular Weight423.32 g/mol
Exact Mass422.11
IUPAC Name5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESO=C(NC1CC1)c1cnc(N2CCN(Cc3c(F)cccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2FN4O/c21-16-2-1-3-18(23)15(16)12-26-6-8-27(9-7-26)19-17(22)10-13(11-24-19)20(28)25-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,25,28)
InChIKeyBECPLBAJCCRZQM-UHFFFAOYSA-N
XLogP3.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide (CID 44527557) is 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide is O=C(NC1CC1)c1cnc(N2CCN(Cc3c(F)cccc3Cl)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The InChIKey is BECPLBAJCCRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN4O/c21-16-2-1-3-18(23)15(16)12-26-6-8-27(9-7-26)19-17(22)10-13(11-24-19)20(28)25-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,25,28).
What are the key properties of 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide?
5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 423.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 44527557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).