2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide

C41H47F3N6O3 — CID 166045083

IUPAC2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
SMILESCCc1cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C41H47F3N6O3/c1-6-26-17-34-35(47-40(26)52)16-25(20-45-34)21-49-13-11-27(12-14-49)48(5)36(51)22-53-28-18-31(42)37(32(43)19-28)39-38-30(29-9-7-8-10-33(29)46-38)15-24(2)50(39)23-41(3,4)44/h7-10,16-20,24,27,39,46H,6,11-15,21-23H2,1-5H3,(H,47,52)/t24-,39-/m1/s1
InChIKeyFJTHYIUWIBLOEW-KCIZENJTSA-N
MW728.86 g/mol
LogP6.83
Rot. Bonds10

About 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide

2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 166045083) has the molecular formula C41H47F3N6O3 and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
PubChem CID166045083
Molecular FormulaC41H47F3N6O3
Molecular Weight728.86 g/mol
Exact Mass728.37
IUPAC Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
SMILESCCc1cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C41H47F3N6O3/c1-6-26-17-34-35(47-40(26)52)16-25(20-45-34)21-49-13-11-27(12-14-49)48(5)36(51)22-53-28-18-31(42)37(32(43)19-28)39-38-30(29-9-7-8-10-33(29)46-38)15-24(2)50(39)23-41(3,4)44/h7-10,16-20,24,27,39,46H,6,11-15,21-23H2,1-5H3,(H,47,52)/t24-,39-/m1/s1
InChIKeyFJTHYIUWIBLOEW-KCIZENJTSA-N
XLogP6.83
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide (CID 166045083) is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide is CCc1cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O.
What is the InChIKey of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is FJTHYIUWIBLOEW-KCIZENJTSA-N. The full InChI is InChI=1S/C41H47F3N6O3/c1-6-26-17-34-35(47-40(26)52)16-25(20-45-34)21-49-13-11-27(12-14-49)48(5)36(51)22-53-28-18-31(42)37(32(43)19-28)39-38-30(29-9-7-8-10-33(29)46-38)15-24(2)50(39)23-41(3,4)44/h7-10,16-20,24,27,39,46H,6,11-15,21-23H2,1-5H3,(H,47,52)/t24-,39-/m1/s1.
What are the key properties of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 728.86 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 166045083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).