(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

C16H17F3N6O3 — CID 163624485

IUPAC(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C[C@@H](C(F)(F)F)CC3)COc2[nH]ncc21
InChIInChI=1S/C16H17F3N6O3/c1-25-11-5-20-24-14(11)28-6-10(15(25)27)21-13(26)12-8-4-7(16(17,18)19)2-3-9(8)22-23-12/h5,7,10H,2-4,6H2,1H3,(H,20,24)(H,21,26)(H,22,23)/t7-,10-/m0/s1
InChIKeyHQXJRAAYNACRTG-XVKPBYJWSA-N
MW398.35 g/mol
LogP0.95
Rot. Bonds2

About (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

(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 (PubChem CID 163624485) has the molecular formula C16H17F3N6O3 and a molecular weight of 398.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163624485
Molecular FormulaC16H17F3N6O3
Molecular Weight398.35 g/mol
Exact Mass398.13
IUPAC Name(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C[C@@H](C(F)(F)F)CC3)COc2[nH]ncc21
InChIInChI=1S/C16H17F3N6O3/c1-25-11-5-20-24-14(11)28-6-10(15(25)27)21-13(26)12-8-4-7(16(17,18)19)2-3-9(8)22-23-12/h5,7,10H,2-4,6H2,1H3,(H,20,24)(H,21,26)(H,22,23)/t7-,10-/m0/s1
InChIKeyHQXJRAAYNACRTG-XVKPBYJWSA-N
XLogP0.95
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(5R)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 95990047
5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 162104103
(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)-N-[1-(2-fluorophenyl)piperidin-4-yl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 125169555
N-cyclohexyl-5-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 25161464
(5R)-5-tert-butyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 92628342
N-[(3R)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pyrazol-1-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 155480043
5-(3,5-difluorobenzoyl)-N-(1-methylpiperidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914468
N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3770779
(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
(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one
CID 142375343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C[C@@H](C(F)(F)F)CC3)COc2[nH]ncc21.
What is the InChIKey of (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?
The InChIKey is HQXJRAAYNACRTG-XVKPBYJWSA-N. The full InChI is InChI=1S/C16H17F3N6O3/c1-25-11-5-20-24-14(11)28-6-10(15(25)27)21-13(26)12-8-4-7(16(17,18)19)2-3-9(8)22-23-12/h5,7,10H,2-4,6H2,1H3,(H,20,24)(H,21,26)(H,22,23)/t7-,10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163624485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).