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

C36H44ClF2N5O5 — CID 177361613

IUPAC4-[(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
SMILESCOCCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCCN)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C36H44ClF2N5O5/c1-21-28-27(18-26(38)31(37)30(28)29-25(33(41)45)19-43-35(32(29)39)48-17-16-47-2)49-36(21,23-8-4-3-5-9-23)20-44-24-12-10-22(11-13-24)34(46)42-15-7-6-14-40/h3-5,8-9,18-19,21-22,24,44H,6-7,10-17,20,40H2,1-2H3,(H2,41,45)(H,42,46)/t21-,22?,24?,36-/m0/s1
InChIKeyCPQGNQFLAYOJID-VPLRCEPRSA-N
MW700.23 g/mol
LogP5.20
Rot. Bonds15

About 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

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 (PubChem CID 177361613) has the molecular formula C36H44ClF2N5O5 and a molecular weight of 700.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID177361613
Molecular FormulaC36H44ClF2N5O5
Molecular Weight700.23 g/mol
Exact Mass699.30
IUPAC Name4-[(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
SMILESCOCCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCCN)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C36H44ClF2N5O5/c1-21-28-27(18-26(38)31(37)30(28)29-25(33(41)45)19-43-35(32(29)39)48-17-16-47-2)49-36(21,23-8-4-3-5-9-23)20-44-24-12-10-22(11-13-24)34(46)42-15-7-6-14-40/h3-5,8-9,18-19,21-22,24,44H,6-7,10-17,20,40H2,1-2H3,(H2,41,45)(H,42,46)/t21-,22?,24?,36-/m0/s1
InChIKeyCPQGNQFLAYOJID-VPLRCEPRSA-N
XLogP5.20
TPSA150.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.23
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCCN)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 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?
The InChIKey is CPQGNQFLAYOJID-VPLRCEPRSA-N. The full InChI is InChI=1S/C36H44ClF2N5O5/c1-21-28-27(18-26(38)31(37)30(28)29-25(33(41)45)19-43-35(32(29)39)48-17-16-47-2)49-36(21,23-8-4-3-5-9-23)20-44-24-12-10-22(11-13-24)34(46)42-15-7-6-14-40/h3-5,8-9,18-19,21-22,24,44H,6-7,10-17,20,40H2,1-2H3,(H2,41,45)(H,42,46)/t21-,22?,24?,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 700.23 g/mol, XLogP of 5.20, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177361613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).