7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

C46H54F3N5O3 — CID 167544234

IUPAC7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)C4CCC(COc5cc(F)c([C@@H]6C7=C(C[C@@H](C)N6CC(C)(C)F)c6ccccc6C7)c(F)c5)CC4)CC3)cc2[nH]c1=O
InChIInChI=1S/C46H54F3N5O3/c1-5-31-21-40-41(51-44(31)55)19-30(24-50-40)25-52-14-16-53(17-15-52)45(56)32-12-10-29(11-13-32)26-57-34-22-38(47)42(39(48)23-34)43-37-20-33-8-6-7-9-35(33)36(37)18-28(2)54(43)27-46(3,4)49/h6-9,19,21-24,28-29,32,43H,5,10-18,20,25-27H2,1-4H3,(H,51,55)/t28-,29?,32?,43+/m1/s1
InChIKeyOGEUOBAWYPQAAH-BTACKJKCSA-N
MW781.96 g/mol
LogP8.19
Rot. Bonds10

About 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 167544234) has the molecular formula C46H54F3N5O3 and a molecular weight of 781.96 g/mol. Its IUPAC name is 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
PubChem CID167544234
Molecular FormulaC46H54F3N5O3
Molecular Weight781.96 g/mol
Exact Mass781.42
IUPAC Name7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)C4CCC(COc5cc(F)c([C@@H]6C7=C(C[C@@H](C)N6CC(C)(C)F)c6ccccc6C7)c(F)c5)CC4)CC3)cc2[nH]c1=O
InChIInChI=1S/C46H54F3N5O3/c1-5-31-21-40-41(51-44(31)55)19-30(24-50-40)25-52-14-16-53(17-15-52)45(56)32-12-10-29(11-13-32)26-57-34-22-38(47)42(39(48)23-34)43-37-20-33-8-6-7-9-35(33)36(37)18-28(2)54(43)27-46(3,4)49/h6-9,19,21-24,28-29,32,43H,5,10-18,20,25-27H2,1-4H3,(H,51,55)/t28-,29?,32?,43+/m1/s1
InChIKeyOGEUOBAWYPQAAH-BTACKJKCSA-N
XLogP8.19
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one with MolForge

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Related Compounds

N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
(3S)-N-(6-pentyl-3-pyridinyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400747
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544546
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide
CID 46178529
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 46178612
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 72548912
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937563
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937567
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937568
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937583
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937593

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The IUPAC name of 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 167544234) is 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(C(=O)C4CCC(COc5cc(F)c([C@@H]6C7=C(C[C@@H](C)N6CC(C)(C)F)c6ccccc6C7)c(F)c5)CC4)CC3)cc2[nH]c1=O.
What is the InChIKey of 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The InChIKey is OGEUOBAWYPQAAH-BTACKJKCSA-N. The full InChI is InChI=1S/C46H54F3N5O3/c1-5-31-21-40-41(51-44(31)55)19-30(24-50-40)25-52-14-16-53(17-15-52)45(56)32-12-10-29(11-13-32)26-57-34-22-38(47)42(39(48)23-34)43-37-20-33-8-6-7-9-35(33)36(37)18-28(2)54(43)27-46(3,4)49/h6-9,19,21-24,28-29,32,43H,5,10-18,20,25-27H2,1-4H3,(H,51,55)/t28-,29?,32?,43+/m1/s1.
What are the key properties of 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 781.96 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 167544234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).