1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide

C42H40Cl2F2N6O2S — CID 174103146

IUPAC1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide
SMILESCCCC1=C(c2nc3cc(C(N)=O)ccc3n2CCn2c(-c3c(CCC)sc4c(F)ccc(Cl)c34)nc3cc(C(N)=O)ccc32)C2C(Cl)CC=C(F)C2[C@H]1C
InChIInChI=1S/C42H40Cl2F2N6O2S/c1-4-6-23-20(3)33-26(45)12-10-24(43)35(33)34(23)41-49-28-18-21(39(47)53)8-14-30(28)51(41)16-17-52-31-15-9-22(40(48)54)19-29(31)50-42(52)37-32(7-5-2)55-38-27(46)13-11-25(44)36(37)38/h8-9,11-15,18-20,24,33,35H,4-7,10,16-17H2,1-3H3,(H2,47,53)(H2,48,54)/t20-,24?,33?,35?/m0/s1
InChIKeyCQLAZLADDDSNSM-MTRGQYSDSA-N
MW801.79 g/mol
LogP10.21
Rot. Bonds11

About 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide

1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide (PubChem CID 174103146) has the molecular formula C42H40Cl2F2N6O2S and a molecular weight of 801.79 g/mol. Its IUPAC name is 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide
PubChem CID174103146
Molecular FormulaC42H40Cl2F2N6O2S
Molecular Weight801.79 g/mol
Exact Mass800.23
IUPAC Name1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide
SMILESCCCC1=C(c2nc3cc(C(N)=O)ccc3n2CCn2c(-c3c(CCC)sc4c(F)ccc(Cl)c34)nc3cc(C(N)=O)ccc32)C2C(Cl)CC=C(F)C2[C@H]1C
InChIInChI=1S/C42H40Cl2F2N6O2S/c1-4-6-23-20(3)33-26(45)12-10-24(43)35(33)34(23)41-49-28-18-21(39(47)53)8-14-30(28)51(41)16-17-52-31-15-9-22(40(48)54)19-29(31)50-42(52)37-32(7-5-2)55-38-27(46)13-11-25(44)36(37)38/h8-9,11-15,18-20,24,33,35H,4-7,10,16-17H2,1-3H3,(H2,47,53)(H2,48,54)/t20-,24?,33?,35?/m0/s1
InChIKeyCQLAZLADDDSNSM-MTRGQYSDSA-N
XLogP10.21
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide (CID 174103146) is 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide is CCCC1=C(c2nc3cc(C(N)=O)ccc3n2CCn2c(-c3c(CCC)sc4c(F)ccc(Cl)c34)nc3cc(C(N)=O)ccc32)C2C(Cl)CC=C(F)C2[C@H]1C.
What is the InChIKey of 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide?
The InChIKey is CQLAZLADDDSNSM-MTRGQYSDSA-N. The full InChI is InChI=1S/C42H40Cl2F2N6O2S/c1-4-6-23-20(3)33-26(45)12-10-24(43)35(33)34(23)41-49-28-18-21(39(47)53)8-14-30(28)51(41)16-17-52-31-15-9-22(40(48)54)19-29(31)50-42(52)37-32(7-5-2)55-38-27(46)13-11-25(44)36(37)38/h8-9,11-15,18-20,24,33,35H,4-7,10,16-17H2,1-3H3,(H2,47,53)(H2,48,54)/t20-,24?,33?,35?/m0/s1.
What are the key properties of 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide?
1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide has a molecular weight of 801.79 g/mol, XLogP of 10.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-[(3R)-7-chloro-4-fluoro-3-methyl-2-propyl-3a,6,7,7a-tetrahydro-3H-inden-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 174103146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).