N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide

C43H31ClF4N4O4 — CID 123595659

IUPACN-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)C(C)(Cc1ccc(F)c(C(=O)Nc3ccc(-c4cc5c(cc4Cl)CCO5)nc3)c1F)CO2
InChIInChI=1S/C43H31ClF4N4O4/c1-22-14-36-29(16-27(22)25-7-11-37(50-19-25)52-41(53)38-31(45)4-3-5-32(38)46)43(2,21-56-36)18-24-6-9-33(47)39(40(24)48)42(54)51-26-8-10-34(49-20-26)28-17-35-23(12-13-55-35)15-30(28)44/h3-11,14-17,19-20H,12-13,18,21H2,1-2H3,(H,51,54)(H,50,52,53)
InChIKeyZWCHOLXEHIERCS-UHFFFAOYSA-N
MW779.19 g/mol
LogP9.66
Rot. Bonds8

About N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide

N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide (PubChem CID 123595659) has the molecular formula C43H31ClF4N4O4 and a molecular weight of 779.19 g/mol. Its IUPAC name is N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide
PubChem CID123595659
Molecular FormulaC43H31ClF4N4O4
Molecular Weight779.19 g/mol
Exact Mass778.20
IUPAC NameN-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)C(C)(Cc1ccc(F)c(C(=O)Nc3ccc(-c4cc5c(cc4Cl)CCO5)nc3)c1F)CO2
InChIInChI=1S/C43H31ClF4N4O4/c1-22-14-36-29(16-27(22)25-7-11-37(50-19-25)52-41(53)38-31(45)4-3-5-32(38)46)43(2,21-56-36)18-24-6-9-33(47)39(40(24)48)42(54)51-26-8-10-34(49-20-26)28-17-35-23(12-13-55-35)15-30(28)44/h3-11,14-17,19-20H,12-13,18,21H2,1-2H3,(H,51,54)(H,50,52,53)
InChIKeyZWCHOLXEHIERCS-UHFFFAOYSA-N
XLogP9.66
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.19
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(2-chloro-5-pyridin-2-yloxyphenyl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 45274039
(2,6-difluorophenyl)-N-[5-(5-chloro(2,3-dihydrobenzo[3,4-b]furan-6-yl))(2-pyridyl)]carboxamide
CID 58486645
2-chloro-N-[5-(2,2-difluoro-6-methyl-3H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide
CID 58486903
2-chloro-N-[5-(2,2-difluoro-6-methyl-3H-1-benzofuran-5-yl)pyridin-2-yl]benzamide
CID 58486974
N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 58487178
(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl(2,3-dihydrobenzo[b]furan-5-yl))pyrazin-2-yl]carboxamide
CID 58487350
N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 58487492
N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide
CID 123565085
Methyl 2-amino-5-[[6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluorobenzoyl]amino]pyridine-3-carboximidate
CID 123859017
5-[3-[1-[[6-amino-5-(4-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 130254165
2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide
CID 134568266
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylbenzamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
CID 144274784

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide?
The IUPAC name of N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide (CID 123595659) is N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)C(C)(Cc1ccc(F)c(C(=O)Nc3ccc(-c4cc5c(cc4Cl)CCO5)nc3)c1F)CO2.
What is the InChIKey of N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide?
The InChIKey is ZWCHOLXEHIERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31ClF4N4O4/c1-22-14-36-29(16-27(22)25-7-11-37(50-19-25)52-41(53)38-31(45)4-3-5-32(38)46)43(2,21-56-36)18-24-6-9-33(47)39(40(24)48)42(54)51-26-8-10-34(49-20-26)28-17-35-23(12-13-55-35)15-30(28)44/h3-11,14-17,19-20H,12-13,18,21H2,1-2H3,(H,51,54)(H,50,52,53).
What are the key properties of N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide?
N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide has a molecular weight of 779.19 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-3-pyridinyl]-3-[[5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-3,6-dimethyl-2H-1-benzofuran-3-yl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 123595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).