benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

C33H34F4N8O4 — CID 153347658

IUPACbenzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H34F4N8O4/c1-48-30-40-14-23(15-41-30)22-7-12-27(38-13-22)45(31(47)49-17-21-5-3-2-4-6-21)25-10-8-24(9-11-25)42-29-39-16-26(33(35,36)37)28(43-29)44-18-32(34,19-44)20-46/h2-7,12-16,24-25,46H,8-11,17-20H2,1H3,(H,39,42,43)
InChIKeyHIVBEKZHOVFKJM-UHFFFAOYSA-N
MW682.68 g/mol
LogP5.44
Rot. Bonds10

About benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 153347658) has the molecular formula C33H34F4N8O4 and a molecular weight of 682.68 g/mol. Its IUPAC name is benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
PubChem CID153347658
Molecular FormulaC33H34F4N8O4
Molecular Weight682.68 g/mol
Exact Mass682.26
IUPAC Namebenzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H34F4N8O4/c1-48-30-40-14-23(15-41-30)22-7-12-27(38-13-22)45(31(47)49-17-21-5-3-2-4-6-21)25-10-8-24(9-11-25)42-29-39-16-26(33(35,36)37)28(43-29)44-18-32(34,19-44)20-46/h2-7,12-16,24-25,46H,8-11,17-20H2,1H3,(H,39,42,43)
InChIKeyHIVBEKZHOVFKJM-UHFFFAOYSA-N
XLogP5.44
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (CID 153347658) is benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1.
What is the InChIKey of benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is HIVBEKZHOVFKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N8O4/c1-48-30-40-14-23(15-41-30)22-7-12-27(38-13-22)45(31(47)49-17-21-5-3-2-4-6-21)25-10-8-24(9-11-25)42-29-39-16-26(33(35,36)37)28(43-29)44-18-32(34,19-44)20-46/h2-7,12-16,24-25,46H,8-11,17-20H2,1H3,(H,39,42,43).
What are the key properties of benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 682.68 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 153347658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).