(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone

C23H21ClFN5O — CID 44815087

IUPAC(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C23H21ClFN5O/c1-14(25)17-7-8-20(29-21(17)22(31)18-6-3-9-28-23(18)26)30-11-10-27-19(13-30)15-4-2-5-16(24)12-15/h2-9,12,19,27H,1,10-11,13H2,(H2,26,28)
InChIKeyGWMDXVQFDIHUCT-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.03
Rot. Bonds5

About (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone (PubChem CID 44815087) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone
PubChem CID44815087
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C23H21ClFN5O/c1-14(25)17-7-8-20(29-21(17)22(31)18-6-3-9-28-23(18)26)30-11-10-27-19(13-30)15-4-2-5-16(24)12-15/h2-9,12,19,27H,1,10-11,13H2,(H2,26,28)
InChIKeyGWMDXVQFDIHUCT-UHFFFAOYSA-N
XLogP4.03
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone (CID 44815087) is (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone is C=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1N.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone?
The InChIKey is GWMDXVQFDIHUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-14(25)17-7-8-20(29-21(17)22(31)18-6-3-9-28-23(18)26)30-11-10-27-19(13-30)15-4-2-5-16(24)12-15/h2-9,12,19,27H,1,10-11,13H2,(H2,26,28).
What are the key properties of (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone has a molecular weight of 437.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).