[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

C27H26ClF4N7O2 — CID 58255116

IUPAC[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESCc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)c5nc(C)oc5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H26ClF4N7O2/c1-13-8-17(10-21-33-12-19(28)25(35-21)36-22-9-14(2)37-38-22)20(29)11-18(13)16-4-6-39(7-5-16)26(40)23-24(27(30,31)32)41-15(3)34-23/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,33,35,36,37,38)
InChIKeyVLKLKKHKOAHIHD-UHFFFAOYSA-N
MW592.00 g/mol
LogP6.28
Rot. Bonds6

About [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (PubChem CID 58255116) has the molecular formula C27H26ClF4N7O2 and a molecular weight of 592.00 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
PubChem CID58255116
Molecular FormulaC27H26ClF4N7O2
Molecular Weight592.00 g/mol
Exact Mass591.18
IUPAC Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESCc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)c5nc(C)oc5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C27H26ClF4N7O2/c1-13-8-17(10-21-33-12-19(28)25(35-21)36-22-9-14(2)37-38-22)20(29)11-18(13)16-4-6-39(7-5-16)26(40)23-24(27(30,31)32)41-15(3)34-23/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,33,35,36,37,38)
InChIKeyVLKLKKHKOAHIHD-UHFFFAOYSA-N
XLogP6.28
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.00
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

US10899753, Example 100
CID 149768327
N-[4-fluoro-3-(6-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 155514062
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 58254980
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 58255150
[4-[5-fluoro-2-methyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 68338215
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 68338306
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 68338366
[4-[5-fluoro-2-methyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 68338521
[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 89112745
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 122525759
N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]pyridin-3-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 122525778
N-[6-[[4-[4-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 137446574

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (CID 58255116) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)c5nc(C)oc5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The InChIKey is VLKLKKHKOAHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N7O2/c1-13-8-17(10-21-33-12-19(28)25(35-21)36-22-9-14(2)37-38-22)20(29)11-18(13)16-4-6-39(7-5-16)26(40)23-24(27(30,31)32)41-15(3)34-23/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,33,35,36,37,38).
What are the key properties of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone has a molecular weight of 592.00 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 58255116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).