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

C27H25ClFN3O5 — CID 175837206

IUPACbutyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCCCCOC(=O)NC[C@]1(c2ccccn2)Oc2ccc(Cl)c(-c3c(C#N)ccc(OC)c3F)c2[C@@H]1O
InChIInChI=1S/C27H25ClFN3O5/c1-3-4-13-36-26(34)32-15-27(20-7-5-6-12-31-20)25(33)23-18(37-27)11-9-17(28)22(23)21-16(14-30)8-10-19(35-2)24(21)29/h5-12,25,33H,3-4,13,15H2,1-2H3,(H,32,34)/t25-,27+/m0/s1
InChIKeyCHJCMFGLKVXJHU-AHKZPQOWSA-N
MW525.96 g/mol
LogP5.27
Rot. Bonds8

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

butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 175837206) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is butyl N-[[(2R,3S)-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 Namebutyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID175837206
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Namebutyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCCCCOC(=O)NC[C@]1(c2ccccn2)Oc2ccc(Cl)c(-c3c(C#N)ccc(OC)c3F)c2[C@@H]1O
InChIInChI=1S/C27H25ClFN3O5/c1-3-4-13-36-26(34)32-15-27(20-7-5-6-12-31-20)25(33)23-18(37-27)11-9-17(28)22(23)21-16(14-30)8-10-19(35-2)24(21)29/h5-12,25,33H,3-4,13,15H2,1-2H3,(H,32,34)/t25-,27+/m0/s1
InChIKeyCHJCMFGLKVXJHU-AHKZPQOWSA-N
XLogP5.27
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
CID 156855712
[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156856181
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 23194322
2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855597
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068324
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
CID 156856360
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
N-(4-butoxy-3-cyanophenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100720957

Frequently Asked Questions

What is the IUPAC name of butyl N-[[(2R,3S)-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 butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 175837206) is butyl N-[[(2R,3S)-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 butyl N-[[(2R,3S)-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 butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate is CCCCOC(=O)NC[C@]1(c2ccccn2)Oc2ccc(Cl)c(-c3c(C#N)ccc(OC)c3F)c2[C@@H]1O.
What is the InChIKey of butyl N-[[(2R,3S)-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 CHJCMFGLKVXJHU-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-3-4-13-36-26(34)32-15-27(20-7-5-6-12-31-20)25(33)23-18(37-27)11-9-17(28)22(23)21-16(14-30)8-10-19(35-2)24(21)29/h5-12,25,33H,3-4,13,15H2,1-2H3,(H,32,34)/t25-,27+/m0/s1.
What are the key properties of butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
butyl N-[[(2R,3S)-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, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[(2R,3S)-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 175837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).