[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid

C35H37ClF2N4O6S — CID 69228599

IUPAC[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid
SMILESCOc1ccc(-c2ccnc(NC(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H37ClF2N4O6S/c1-35(2,3)48-34(46)41(4)22-7-9-23(10-8-22)42(32(43)31-29(36)28-24(37)11-12-25(38)30(28)49-31)18-21-16-19(6-13-26(21)47-5)20-14-15-39-27(17-20)40-33(44)45/h6,11-17,22-23H,7-10,18H2,1-5H3,(H,39,40)(H,44,45)
InChIKeyIMXOJWWMCQOPPQ-UHFFFAOYSA-N
MW715.22 g/mol
LogP8.81
Rot. Bonds8

About [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid

[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid (PubChem CID 69228599) has the molecular formula C35H37ClF2N4O6S and a molecular weight of 715.22 g/mol. Its IUPAC name is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid
PubChem CID69228599
Molecular FormulaC35H37ClF2N4O6S
Molecular Weight715.22 g/mol
Exact Mass714.21
IUPAC Name[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid
SMILESCOc1ccc(-c2ccnc(NC(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H37ClF2N4O6S/c1-35(2,3)48-34(46)41(4)22-7-9-23(10-8-22)42(32(43)31-29(36)28-24(37)11-12-25(38)30(28)49-31)18-21-16-19(6-13-26(21)47-5)20-14-15-39-27(17-20)40-33(44)45/h6,11-17,22-23H,7-10,18H2,1-5H3,(H,39,40)(H,44,45)
InChIKeyIMXOJWWMCQOPPQ-UHFFFAOYSA-N
XLogP8.81
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.22
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid (CID 69228599) is [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid is COc1ccc(-c2ccnc(NC(=O)O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid?
The InChIKey is IMXOJWWMCQOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N4O6S/c1-35(2,3)48-34(46)41(4)22-7-9-23(10-8-22)42(32(43)31-29(36)28-24(37)11-12-25(38)30(28)49-31)18-21-16-19(6-13-26(21)47-5)20-14-15-39-27(17-20)40-33(44)45/h6,11-17,22-23H,7-10,18H2,1-5H3,(H,39,40)(H,44,45).
What are the key properties of [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid?
[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid has a molecular weight of 715.22 g/mol, XLogP of 8.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 69228599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).