[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol

C16H18F4N4O3S2 — CID 167193464

IUPAC[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3sc(CO)nc3C(F)(F)F)c(F)cn2)CC1
InChIInChI=1S/C16H18F4N4O3S2/c1-29(26,27)24-4-2-9(3-5-24)22-12-6-10(11(17)7-21-12)14-15(16(18,19)20)23-13(8-25)28-14/h6-7,9,25H,2-5,8H2,1H3,(H,21,22)
InChIKeyOKTRQSSRFQOPDC-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.69
Rot. Bonds5

About [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol

[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol (PubChem CID 167193464) has the molecular formula C16H18F4N4O3S2 and a molecular weight of 454.47 g/mol. Its IUPAC name is [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
PubChem CID167193464
Molecular FormulaC16H18F4N4O3S2
Molecular Weight454.47 g/mol
Exact Mass454.08
IUPAC Name[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3sc(CO)nc3C(F)(F)F)c(F)cn2)CC1
InChIInChI=1S/C16H18F4N4O3S2/c1-29(26,27)24-4-2-9(3-5-24)22-12-6-10(11(17)7-21-12)14-15(16(18,19)20)23-13(8-25)28-14/h6-7,9,25H,2-5,8H2,1H3,(H,21,22)
InChIKeyOKTRQSSRFQOPDC-UHFFFAOYSA-N
XLogP2.69
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193072
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193627
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193068
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437
4-[2-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 167193639
4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
CID 167193514
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 167193870
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172798088

Frequently Asked Questions

What is the IUPAC name of [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The IUPAC name of [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol (CID 167193464) is [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol is CS(=O)(=O)N1CCC(Nc2cc(-c3sc(CO)nc3C(F)(F)F)c(F)cn2)CC1.
What is the InChIKey of [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The InChIKey is OKTRQSSRFQOPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O3S2/c1-29(26,27)24-4-2-9(3-5-24)22-12-6-10(11(17)7-21-12)14-15(16(18,19)20)23-13(8-25)28-14/h6-7,9,25H,2-5,8H2,1H3,(H,21,22).
What are the key properties of [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol has a molecular weight of 454.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 167193464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).