tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate

C27H25ClFN3O5 — CID 168860422

IUPACtert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F
InChIInChI=1S/C27H25ClFN3O5/c1-26(2,3)37-25(34)32-14-27(19-7-5-6-12-31-19)24(33)22-17(36-27)11-9-16(28)21(22)20-15(13-30)8-10-18(35-4)23(20)29/h5-12,24,33H,14H2,1-4H3,(H,32,34)
InChIKeySINRNFPHKYJWPH-UHFFFAOYSA-N
MW525.96 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 168860422) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID168860422
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Nametert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F
InChIInChI=1S/C27H25ClFN3O5/c1-26(2,3)37-25(34)32-14-27(19-7-5-6-12-31-19)24(33)22-17(36-27)11-9-16(28)21(22)20-15(13-30)8-10-18(35-4)23(20)29/h5-12,24,33H,14H2,1-4H3,(H,32,34)
InChIKeySINRNFPHKYJWPH-UHFFFAOYSA-N
XLogP5.27
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 168860422) is tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate is COc1ccc(C#N)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F.
What is the InChIKey of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is SINRNFPHKYJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-26(2,3)37-25(34)32-14-27(19-7-5-6-12-31-19)24(33)22-17(36-27)11-9-16(28)21(22)20-15(13-30)8-10-18(35-4)23(20)29/h5-12,24,33H,14H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 525.96 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 168860422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).