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

C20H18ClF2N5OS — CID 15982537

IUPAC(3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1ncc(F)s1
InChIInChI=1S/C20H18ClF2N5OS/c1-12-5-6-16(25-18(12)26-20-24-11-15(22)30-20)27-7-9-28(10-8-27)19(29)13-3-2-4-14(21)17(13)23/h2-6,11H,7-10H2,1H3,(H,24,25,26)
InChIKeyFRHGSCKPXBXXOG-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.48
Rot. Bonds4

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

(3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 15982537) 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]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID15982537
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]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1ncc(F)s1
InChIInChI=1S/C20H18ClF2N5OS/c1-12-5-6-16(25-18(12)26-20-24-11-15(22)30-20)27-7-9-28(10-8-27)19(29)13-3-2-4-14(21)17(13)23/h2-6,11H,7-10H2,1H3,(H,24,25,26)
InChIKeyFRHGSCKPXBXXOG-UHFFFAOYSA-N
XLogP4.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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CID 10181704
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CID 10226065
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CID 11595595
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CID 11632737
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CID 11662019
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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]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone (CID 15982537) is (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1ncc(F)s1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FRHGSCKPXBXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5OS/c1-12-5-6-16(25-18(12)26-20-24-11-15(22)30-20)27-7-9-28(10-8-27)19(29)13-3-2-4-14(21)17(13)23/h2-6,11H,7-10H2,1H3,(H,24,25,26).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 449.91 g/mol, XLogP of 4.48, 4 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]-5-methyl-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15982537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).