tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C28H40F3N5O4 — CID 169095641

IUPACtert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1-c1cc(C(F)(F)F)c(=O)n(CC2CC2)c1
InChIInChI=1S/C28H40F3N5O4/c1-27(2,3)40-26(38)34(5)12-11-33(4)16-21-18-36(23-8-6-7-13-39-23)32-24(21)20-14-22(28(29,30)31)25(37)35(17-20)15-19-9-10-19/h14,17-19,23H,6-13,15-16H2,1-5H3
InChIKeyZKRREGVPXUBYNX-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.14
Rot. Bonds9

About tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 169095641) has the molecular formula C28H40F3N5O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID169095641
Molecular FormulaC28H40F3N5O4
Molecular Weight567.65 g/mol
Exact Mass567.30
IUPAC Nametert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1-c1cc(C(F)(F)F)c(=O)n(CC2CC2)c1
InChIInChI=1S/C28H40F3N5O4/c1-27(2,3)40-26(38)34(5)12-11-33(4)16-21-18-36(23-8-6-7-13-39-23)32-24(21)20-14-22(28(29,30)31)25(37)35(17-20)15-19-9-10-19/h14,17-19,23H,6-13,15-16H2,1-5H3
InChIKeyZKRREGVPXUBYNX-UHFFFAOYSA-N
XLogP5.14
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 169095641) is tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1-c1cc(C(F)(F)F)c(=O)n(CC2CC2)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is ZKRREGVPXUBYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O4/c1-27(2,3)40-26(38)34(5)12-11-33(4)16-21-18-36(23-8-6-7-13-39-23)32-24(21)20-14-22(28(29,30)31)25(37)35(17-20)15-19-9-10-19/h14,17-19,23H,6-13,15-16H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 567.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[1-(cyclopropylmethyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169095641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).