4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one

C19H19F6N5O2 — CID 163472513

IUPAC4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one
SMILESO=C1CC(C(F)(F)F)C(O)c2c(n[nH]c2C2CCCN(c3ccc(C(F)(F)F)cn3)C2)N1
InChIInChI=1S/C19H19F6N5O2/c20-18(21,22)10-3-4-12(26-7-10)30-5-1-2-9(8-30)15-14-16(32)11(19(23,24)25)6-13(31)27-17(14)29-28-15/h3-4,7,9,11,16,32H,1-2,5-6,8H2,(H2,27,28,29,31)
InChIKeyBXRMCIBYJOUIEJ-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.76
Rot. Bonds2

About 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one

4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one (PubChem CID 163472513) has the molecular formula C19H19F6N5O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one.

Molecular Properties

Compound Name4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one
PubChem CID163472513
Molecular FormulaC19H19F6N5O2
Molecular Weight463.38 g/mol
Exact Mass463.14
IUPAC Name4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one
SMILESO=C1CC(C(F)(F)F)C(O)c2c(n[nH]c2C2CCCN(c3ccc(C(F)(F)F)cn3)C2)N1
InChIInChI=1S/C19H19F6N5O2/c20-18(21,22)10-3-4-12(26-7-10)30-5-1-2-9(8-30)15-14-16(32)11(19(23,24)25)6-13(31)27-17(14)29-28-15/h3-4,7,9,11,16,32H,1-2,5-6,8H2,(H2,27,28,29,31)
InChIKeyBXRMCIBYJOUIEJ-UHFFFAOYSA-N
XLogP3.76
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[(1S)-1-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethyl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951708
1-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]imidazolidin-2-one
CID 95590464
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
(4R)-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137148060
(4S,5S)-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082609
2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 63761657
1-propan-2-yl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]urea
CID 95714073
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648376
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one?
The IUPAC name of 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one (CID 163472513) is 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one.
What is the SMILES notation for 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one?
The canonical SMILES for 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one is O=C1CC(C(F)(F)F)C(O)c2c(n[nH]c2C2CCCN(c3ccc(C(F)(F)F)cn3)C2)N1.
What is the InChIKey of 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one?
The InChIKey is BXRMCIBYJOUIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5O2/c20-18(21,22)10-3-4-12(26-7-10)30-5-1-2-9(8-30)15-14-16(32)11(19(23,24)25)6-13(31)27-17(14)29-28-15/h3-4,7,9,11,16,32H,1-2,5-6,8H2,(H2,27,28,29,31).
What are the key properties of 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one?
4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one has a molecular weight of 463.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-4,5,6,8-tetrahydro-2H-pyrazolo[3,4-b]azepin-7-one is sourced from PubChem (CID 163472513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).