(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

C20H18ClF2N5OS — CID 11539665

IUPAC(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3ncc(F)s3)n2)CC1
InChIInChI=1S/C20H18ClF2N5OS/c21-15-5-2-4-14(18(15)23)19(29)28-9-7-27(8-10-28)12-13-3-1-6-17(25-13)26-20-24-11-16(22)30-20/h1-6,11H,7-10,12H2,(H,24,25,26)
InChIKeyCPPNLQUBJZDZDX-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.17
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 11539665) has the molecular formula C20H18ClF2N5OS and a molecular weight of 449.91 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID11539665
Molecular FormulaC20H18ClF2N5OS
Molecular Weight449.91 g/mol
Exact Mass449.09
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3ncc(F)s3)n2)CC1
InChIInChI=1S/C20H18ClF2N5OS/c21-15-5-2-4-14(18(15)23)19(29)28-9-7-27(8-10-28)12-13-3-1-6-17(25-13)26-20-24-11-16(22)30-20/h1-6,11H,7-10,12H2,(H,24,25,26)
InChIKeyCPPNLQUBJZDZDX-UHFFFAOYSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 11539665) is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3ncc(F)s3)n2)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is CPPNLQUBJZDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5OS/c21-15-5-2-4-14(18(15)23)19(29)28-9-7-27(8-10-28)12-13-3-1-6-17(25-13)26-20-24-11-16(22)30-20/h1-6,11H,7-10,12H2,(H,24,25,26).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 449.91 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11539665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).