tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H33F2N3O6 — CID 174161713

IUPACtert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(Oc2cncc(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3F)c2C)c(F)c1
InChIInChI=1S/C29H33F2N3O6/c1-17-19(15-32-16-23(17)38-22-10-9-20(37-8)14-21(22)30)13-18-11-12-33-25(24(18)31)34(26(35)39-28(2,3)4)27(36)40-29(5,6)7/h9-12,14-16H,13H2,1-8H3
InChIKeyZBPGUOMMKQQUDH-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174161713) has the molecular formula C29H33F2N3O6 and a molecular weight of 557.59 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID174161713
Molecular FormulaC29H33F2N3O6
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC Nametert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(Oc2cncc(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3F)c2C)c(F)c1
InChIInChI=1S/C29H33F2N3O6/c1-17-19(15-32-16-23(17)38-22-10-9-20(37-8)14-21(22)30)13-18-11-12-33-25(24(18)31)34(26(35)39-28(2,3)4)27(36)40-29(5,6)7/h9-12,14-16H,13H2,1-8H3
InChIKeyZBPGUOMMKQQUDH-UHFFFAOYSA-N
XLogP7.13
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174161713) is tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(Oc2cncc(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3F)c2C)c(F)c1.
What is the InChIKey of tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZBPGUOMMKQQUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O6/c1-17-19(15-32-16-23(17)38-22-10-9-20(37-8)14-21(22)30)13-18-11-12-33-25(24(18)31)34(26(35)39-28(2,3)4)27(36)40-29(5,6)7/h9-12,14-16H,13H2,1-8H3.
What are the key properties of tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 557.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174161713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).