4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C25H21F5N8O2 — CID 118378039

IUPAC4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCc1nc(N)nc(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)c1-c1cnc(-c2ccnc(C(F)(F)F)n2)o1
InChIInChI=1S/C25H21F5N8O2/c1-12-18(17-11-33-21(40-17)16-5-8-32-22(35-16)25(28,29)30)19(36-23(31)34-12)13-6-9-38(10-7-13)24(39)37-20-14(26)3-2-4-15(20)27/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,37,39)(H2,31,34,36)
InChIKeyKLTSEGOCVZSWPO-UHFFFAOYSA-N
MW560.49 g/mol
LogP5.19
Rot. Bonds4

About 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378039) has the molecular formula C25H21F5N8O2 and a molecular weight of 560.49 g/mol. Its IUPAC name is 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378039
Molecular FormulaC25H21F5N8O2
Molecular Weight560.49 g/mol
Exact Mass560.17
IUPAC Name4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCc1nc(N)nc(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)c1-c1cnc(-c2ccnc(C(F)(F)F)n2)o1
InChIInChI=1S/C25H21F5N8O2/c1-12-18(17-11-33-21(40-17)16-5-8-32-22(35-16)25(28,29)30)19(36-23(31)34-12)13-6-9-38(10-7-13)24(39)37-20-14(26)3-2-4-15(20)27/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,37,39)(H2,31,34,36)
InChIKeyKLTSEGOCVZSWPO-UHFFFAOYSA-N
XLogP5.19
TPSA135.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378039) is 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is Cc1nc(N)nc(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)c1-c1cnc(-c2ccnc(C(F)(F)F)n2)o1.
What is the InChIKey of 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is KLTSEGOCVZSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N8O2/c1-12-18(17-11-33-21(40-17)16-5-8-32-22(35-16)25(28,29)30)19(36-23(31)34-12)13-6-9-38(10-7-13)24(39)37-20-14(26)3-2-4-15(20)27/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,37,39)(H2,31,34,36).
What are the key properties of 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 560.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-methyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-5-yl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).