(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile

C33H37ClF2N2O4 — CID 166767849

IUPAC(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile
SMILESC[C@H](O)CO[C@H]1C=CC(C#N)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)C1F
InChIInChI=1S/C33H37ClF2N2O4/c1-19(39)17-41-25-10-9-21(16-37)28(31(25)36)29-27-20(2)33(22-7-5-4-6-8-22,42-26(27)15-24(35)30(29)34)18-38-23-11-13-32(3,40)14-12-23/h4-10,15,19-20,23,25,31,38-40H,11-14,17-18H2,1-3H3/t19-,20-,23?,25-,31?,32?,33-/m0/s1
InChIKeyGIFAKJWNLKITRO-QANNZQNHSA-N
MW599.12 g/mol
LogP6.10
Rot. Bonds8

About (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile

(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 166767849) has the molecular formula C33H37ClF2N2O4 and a molecular weight of 599.12 g/mol. Its IUPAC name is (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID166767849
Molecular FormulaC33H37ClF2N2O4
Molecular Weight599.12 g/mol
Exact Mass598.24
IUPAC Name(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile
SMILESC[C@H](O)CO[C@H]1C=CC(C#N)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)C1F
InChIInChI=1S/C33H37ClF2N2O4/c1-19(39)17-41-25-10-9-21(16-37)28(31(25)36)29-27-20(2)33(22-7-5-4-6-8-22,42-26(27)15-24(35)30(29)34)18-38-23-11-13-32(3,40)14-12-23/h4-10,15,19-20,23,25,31,38-40H,11-14,17-18H2,1-3H3/t19-,20-,23?,25-,31?,32?,33-/m0/s1
InChIKeyGIFAKJWNLKITRO-QANNZQNHSA-N
XLogP6.10
TPSA94.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.12
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 166767929
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462
(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
CID 166767881
tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 156855604
(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
CID 166768049
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
4-[(2S,3S)-2-[[[4-(4-aminobutylcarbamoyl)cyclohexyl]amino]methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-methoxyethoxy)pyridine-3-carboxamide
CID 177361613
4-[(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]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166755720
2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 156855782
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
CID 177361623
4-[(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-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide
CID 170188704

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile (CID 166767849) is (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile is C[C@H](O)CO[C@H]1C=CC(C#N)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)C1F.
What is the InChIKey of (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is GIFAKJWNLKITRO-QANNZQNHSA-N. The full InChI is InChI=1S/C33H37ClF2N2O4/c1-19(39)17-41-25-10-9-21(16-37)28(31(25)36)29-27-20(2)33(22-7-5-4-6-8-22,42-26(27)15-24(35)30(29)34)18-38-23-11-13-32(3,40)14-12-23/h4-10,15,19-20,23,25,31,38-40H,11-14,17-18H2,1-3H3/t19-,20-,23?,25-,31?,32?,33-/m0/s1.
What are the key properties of (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile?
(4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 599.12 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 166767849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).