(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene

C17H21F3N4O — CID 143583699

IUPAC(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.N[C@@H]1COCC(N2CCc3cn[nH]c3C2)C1
InChIInChI=1S/C11H18N4O.C6H3F3/c12-9-3-10(7-16-6-9)15-2-1-8-4-13-14-11(8)5-15;7-4-1-2-5(8)6(9)3-4/h4,9-10H,1-3,5-7,12H2,(H,13,14);1-3H/t9-,10?;/m0./s1
InChIKeyPVFGFKSVHPVGPA-KKFCBZOWSA-N
MW354.38 g/mol
LogP1.99
Rot. Bonds1

About (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene

(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene (PubChem CID 143583699) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene.

Molecular Properties

Compound Name(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
PubChem CID143583699
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
SMILESFc1ccc(F)c(F)c1.N[C@@H]1COCC(N2CCc3cn[nH]c3C2)C1
InChIInChI=1S/C11H18N4O.C6H3F3/c12-9-3-10(7-16-6-9)15-2-1-8-4-13-14-11(8)5-15;7-4-1-2-5(8)6(9)3-4/h4,9-10H,1-3,5-7,12H2,(H,13,14);1-3H/t9-,10?;/m0./s1
InChIKeyPVFGFKSVHPVGPA-KKFCBZOWSA-N
XLogP1.99
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977949
cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 144979076
5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
CID 145135463
(1R)-3-(4,6-dihydrofuro[3,4-c]pyrrol-5-yl)cyclohexan-1-amine;1,2,4-trifluorobenzene
CID 143517588
1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 143674505
(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 58431789
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977921
5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
CID 144608189

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene?
The IUPAC name of (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene (CID 143583699) is (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene.
What is the SMILES notation for (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene?
The canonical SMILES for (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene is Fc1ccc(F)c(F)c1.N[C@@H]1COCC(N2CCc3cn[nH]c3C2)C1.
What is the InChIKey of (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene?
The InChIKey is PVFGFKSVHPVGPA-KKFCBZOWSA-N. The full InChI is InChI=1S/C11H18N4O.C6H3F3/c12-9-3-10(7-16-6-9)15-2-1-8-4-13-14-11(8)5-15;7-4-1-2-5(8)6(9)3-4/h4,9-10H,1-3,5-7,12H2,(H,13,14);1-3H/t9-,10?;/m0./s1.
What are the key properties of (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene?
(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene has a molecular weight of 354.38 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene is sourced from PubChem (CID 143583699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).