pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate

C23H20F4N6O4 — CID 66616763

IUPACpyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate
SMILESCN(C(=O)[C@]1(NC(=O)Oc2cncnc2)CCOC1)c1ccc(Nc2c(F)cccc2C(F)(F)F)cn1
InChIInChI=1S/C23H20F4N6O4/c1-33(20(34)22(7-8-36-12-22)32-21(35)37-15-10-28-13-29-11-15)18-6-5-14(9-30-18)31-19-16(23(25,26)27)3-2-4-17(19)24/h2-6,9-11,13,31H,7-8,12H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyYHIFXHCSPSDQGB-QFIPXVFZSA-N
MW520.44 g/mol
LogP3.68
Rot. Bonds6

About pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate

pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate (PubChem CID 66616763) has the molecular formula C23H20F4N6O4 and a molecular weight of 520.44 g/mol. Its IUPAC name is pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate
PubChem CID66616763
Molecular FormulaC23H20F4N6O4
Molecular Weight520.44 g/mol
Exact Mass520.15
IUPAC Namepyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate
SMILESCN(C(=O)[C@]1(NC(=O)Oc2cncnc2)CCOC1)c1ccc(Nc2c(F)cccc2C(F)(F)F)cn1
InChIInChI=1S/C23H20F4N6O4/c1-33(20(34)22(7-8-36-12-22)32-21(35)37-15-10-28-13-29-11-15)18-6-5-14(9-30-18)31-19-16(23(25,26)27)3-2-4-17(19)24/h2-6,9-11,13,31H,7-8,12H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyYHIFXHCSPSDQGB-QFIPXVFZSA-N
XLogP3.68
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate (CID 66616763) is pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate is CN(C(=O)[C@]1(NC(=O)Oc2cncnc2)CCOC1)c1ccc(Nc2c(F)cccc2C(F)(F)F)cn1.
What is the InChIKey of pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate?
The InChIKey is YHIFXHCSPSDQGB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N6O4/c1-33(20(34)22(7-8-36-12-22)32-21(35)37-15-10-28-13-29-11-15)18-6-5-14(9-30-18)31-19-16(23(25,26)27)3-2-4-17(19)24/h2-6,9-11,13,31H,7-8,12H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate?
pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate has a molecular weight of 520.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[(3S)-3-[[5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]-methylcarbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 66616763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).