tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

C39H45ClF2N4O6S — CID 59683499

IUPACtert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H45ClF2N4O6S/c1-38(2,3)51-36(48)44-30-20-23(17-18-43-30)22-9-16-29(50-8)24(19-22)21-46(26-12-10-25(11-13-26)45(7)37(49)52-39(4,5)6)35(47)34-32(40)31-27(41)14-15-28(42)33(31)53-34/h9,14-20,25-26H,10-13,21H2,1-8H3,(H,43,44,48)
InChIKeyGDSXNBHMIGVOCX-UHFFFAOYSA-N
MW771.33 g/mol
LogP10.07
Rot. Bonds8

About tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683499) has the molecular formula C39H45ClF2N4O6S and a molecular weight of 771.33 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683499
Molecular FormulaC39H45ClF2N4O6S
Molecular Weight771.33 g/mol
Exact Mass770.27
IUPAC Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H45ClF2N4O6S/c1-38(2,3)51-36(48)44-30-20-23(17-18-43-30)22-9-16-29(50-8)24(19-22)21-46(26-12-10-25(11-13-26)45(7)37(49)52-39(4,5)6)35(47)34-32(40)31-27(41)14-15-28(42)33(31)53-34/h9,14-20,25-26H,10-13,21H2,1-8H3,(H,43,44,48)
InChIKeyGDSXNBHMIGVOCX-UHFFFAOYSA-N
XLogP10.07
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.33
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (CID 59683499) is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is GDSXNBHMIGVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClF2N4O6S/c1-38(2,3)51-36(48)44-30-20-23(17-18-43-30)22-9-16-29(50-8)24(19-22)21-46(26-12-10-25(11-13-26)45(7)37(49)52-39(4,5)6)35(47)34-32(40)31-27(41)14-15-28(42)33(31)53-34/h9,14-20,25-26H,10-13,21H2,1-8H3,(H,43,44,48).
What are the key properties of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 771.33 g/mol, XLogP of 10.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).