2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

C27H32F4N4O3 — CID 138750513

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCc1nc(CC(=O)NC23CCC(F)(CC2)CC3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C27H32F4N4O3/c1-15(17-4-3-5-18(22(17)28)23(29)30)32-24-21(25-37-12-13-38-25)19(33-16(2)34-24)14-20(36)35-27-9-6-26(31,7-10-27)8-11-27/h3-5,15,23,25H,6-14H2,1-2H3,(H,35,36)(H,32,33,34)/t15-,26?,27?/m1/s1
InChIKeyIJDXEIYCEQXDLB-GZAKMTIJSA-N
MW536.57 g/mol
LogP5.55
Rot. Bonds8

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (PubChem CID 138750513) has the molecular formula C27H32F4N4O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
PubChem CID138750513
Molecular FormulaC27H32F4N4O3
Molecular Weight536.57 g/mol
Exact Mass536.24
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCc1nc(CC(=O)NC23CCC(F)(CC2)CC3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C27H32F4N4O3/c1-15(17-4-3-5-18(22(17)28)23(29)30)32-24-21(25-37-12-13-38-25)19(33-16(2)34-24)14-20(36)35-27-9-6-26(31,7-10-27)8-11-27/h3-5,15,23,25H,6-14H2,1-2H3,(H,35,36)(H,32,33,34)/t15-,26?,27?/m1/s1
InChIKeyIJDXEIYCEQXDLB-GZAKMTIJSA-N
XLogP5.55
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (CID 138750513) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is Cc1nc(CC(=O)NC23CCC(F)(CC2)CC3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The InChIKey is IJDXEIYCEQXDLB-GZAKMTIJSA-N. The full InChI is InChI=1S/C27H32F4N4O3/c1-15(17-4-3-5-18(22(17)28)23(29)30)32-24-21(25-37-12-13-38-25)19(33-16(2)34-24)14-20(36)35-27-9-6-26(31,7-10-27)8-11-27/h3-5,15,23,25H,6-14H2,1-2H3,(H,35,36)(H,32,33,34)/t15-,26?,27?/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide has a molecular weight of 536.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is sourced from PubChem (CID 138750513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).