(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C19H16F5N3O3 — CID 161418494

IUPAC(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cc(F)cc(F)c2CC1=O)c1n[nH]c2c1C[C@@H](C(F)(F)F)CC2
InChIInChI=1S/C19H16F5N3O3/c20-9-4-12(21)10-6-15(28)14(7-30-16(10)5-9)25-18(29)17-11-3-8(19(22,23)24)1-2-13(11)26-27-17/h4-5,8,14H,1-3,6-7H2,(H,25,29)(H,26,27)/t8-,14-/m0/s1
InChIKeyVWKKHLWZVKPKQK-RTHLEPHNSA-N
MW429.35 g/mol
LogP2.66
Rot. Bonds2

About (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 161418494) has the molecular formula C19H16F5N3O3 and a molecular weight of 429.35 g/mol. Its IUPAC name is (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID161418494
Molecular FormulaC19H16F5N3O3
Molecular Weight429.35 g/mol
Exact Mass429.11
IUPAC Name(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cc(F)cc(F)c2CC1=O)c1n[nH]c2c1C[C@@H](C(F)(F)F)CC2
InChIInChI=1S/C19H16F5N3O3/c20-9-4-12(21)10-6-15(28)14(7-30-16(10)5-9)25-18(29)17-11-3-8(19(22,23)24)1-2-13(11)26-27-17/h4-5,8,14H,1-3,6-7H2,(H,25,29)(H,26,27)/t8-,14-/m0/s1
InChIKeyVWKKHLWZVKPKQK-RTHLEPHNSA-N
XLogP2.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide with MolForge

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Related Compounds

(5S)-N-[(6S)-4-methyl-5-oxo-6,7-dihydro-1H-pyrazolo[5,4-b][1,4]oxazepin-6-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 163624485
5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 12003787
(5R)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 95990047
N-cyclohexyl-5-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 25161464
5-(3,5-difluorobenzoyl)-N-(1-methylpiperidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914468
(5R)-5-tert-butyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 92628342
N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3770779
(5S)-N-[1-(2-fluorophenyl)piperidin-4-yl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 125169555
(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 92613857
tert-butyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 118483424
(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 145225079
(5S)-5-tert-butyl-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 51597580

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 161418494) is (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(N[C@H]1COc2cc(F)cc(F)c2CC1=O)c1n[nH]c2c1C[C@@H](C(F)(F)F)CC2.
What is the InChIKey of (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is VWKKHLWZVKPKQK-RTHLEPHNSA-N. The full InChI is InChI=1S/C19H16F5N3O3/c20-9-4-12(21)10-6-15(28)14(7-30-16(10)5-9)25-18(29)17-11-3-8(19(22,23)24)1-2-13(11)26-27-17/h4-5,8,14H,1-3,6-7H2,(H,25,29)(H,26,27)/t8-,14-/m0/s1.
What are the key properties of (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-6,8-difluoro-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 161418494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).