(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C20H33F2N5O2 — CID 164704898

IUPAC(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(C1CC2C(F)CC(F)CC2N1)N1CCN2NC(NCC3CCOC3)CC2C1
InChIInChI=1S/C20H33F2N5O2/c21-13-5-16(22)15-8-18(24-17(15)6-13)20(28)26-2-3-27-14(10-26)7-19(25-27)23-9-12-1-4-29-11-12/h12-19,23-25H,1-11H2
InChIKeyFMCNTMTZLIVADE-UHFFFAOYSA-N
MW413.51 g/mol
LogP0.18
Rot. Bonds4

About (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 164704898) has the molecular formula C20H33F2N5O2 and a molecular weight of 413.51 g/mol. Its IUPAC name is (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID164704898
Molecular FormulaC20H33F2N5O2
Molecular Weight413.51 g/mol
Exact Mass413.26
IUPAC Name(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(C1CC2C(F)CC(F)CC2N1)N1CCN2NC(NCC3CCOC3)CC2C1
InChIInChI=1S/C20H33F2N5O2/c21-13-5-16(22)15-8-18(24-17(15)6-13)20(28)26-2-3-27-14(10-26)7-19(25-27)23-9-12-1-4-29-11-12/h12-19,23-25H,1-11H2
InChIKeyFMCNTMTZLIVADE-UHFFFAOYSA-N
XLogP0.18
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-chloro-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 164704901
N-[5-(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-2-yl]cyclopropanesulfonamide
CID 164704895
N-[5-[4-(1,1-difluoroethyl)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxane-4-carboxamide
CID 153198878
morpholin-3-yl-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 119897502
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
2,2-dimethyl-1-[4-(oxolan-3-ylmethylamino)piperidin-1-yl]propan-1-one
CID 43747736
4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea
CID 128993953
N-[[(3S)-oxolan-3-yl]methyl]cyclopropanamine
CID 30427697
1,5-dimethyl-N-(oxolan-3-ylmethyl)pyrrolidin-3-amine
CID 81328588
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
[3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone
CID 162450663

Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 164704898) is (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is O=C(C1CC2C(F)CC(F)CC2N1)N1CCN2NC(NCC3CCOC3)CC2C1.
What is the InChIKey of (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is FMCNTMTZLIVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2N5O2/c21-13-5-16(22)15-8-18(24-17(15)6-13)20(28)26-2-3-27-14(10-26)7-19(25-27)23-9-12-1-4-29-11-12/h12-19,23-25H,1-11H2.
What are the key properties of (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
(4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 413.51 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-[2-(oxolan-3-ylmethylamino)-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 164704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).