(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

C20H33ClFN5O2 — CID 164704901

IUPAC(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
SMILESO=C(C1CC2C(CCC(F)C2Cl)N1)N1CCN2NC(NCC3CCOC3)CC2C1
InChIInChI=1S/C20H33ClFN5O2/c21-19-14-8-17(24-16(14)2-1-15(19)22)20(28)26-4-5-27-13(10-26)7-18(25-27)23-9-12-3-6-29-11-12/h12-19,23-25H,1-11H2
InChIKeyDCXGEJBJRUVQCA-UHFFFAOYSA-N
MW429.97 g/mol
LogP0.45
Rot. Bonds4

About (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

(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 (PubChem CID 164704901) has the molecular formula C20H33ClFN5O2 and a molecular weight of 429.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164704901
Molecular FormulaC20H33ClFN5O2
Molecular Weight429.97 g/mol
Exact Mass429.23
IUPAC Name(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
SMILESO=C(C1CC2C(CCC(F)C2Cl)N1)N1CCN2NC(NCC3CCOC3)CC2C1
InChIInChI=1S/C20H33ClFN5O2/c21-19-14-8-17(24-16(14)2-1-15(19)22)20(28)26-4-5-27-13(10-26)7-18(25-27)23-9-12-3-6-29-11-12/h12-19,23-25H,1-11H2
InChIKeyDCXGEJBJRUVQCA-UHFFFAOYSA-N
XLogP0.45
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
5-(4-chloro-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-cyclopropyl-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 162450574
morpholin-3-yl-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 119897502
[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
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
N-[[(3S)-oxolan-3-yl]methyl]cyclopropanamine
CID 30427697
(3-ethylpyrrolidin-1-yl)-morpholin-3-ylmethanone
CID 115740814
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
3-N-(oxolan-3-ylmethyl)cyclopentane-1,3-diamine
CID 79461363

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C1CC2C(CCC(F)C2Cl)N1)N1CCN2NC(NCC3CCOC3)CC2C1.
What is the InChIKey of (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?
The InChIKey is DCXGEJBJRUVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClFN5O2/c21-19-14-8-17(24-16(14)2-1-15(19)22)20(28)26-4-5-27-13(10-26)7-18(25-27)23-9-12-3-6-29-11-12/h12-19,23-25H,1-11H2.
What are the key properties of (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?
(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 has a molecular weight of 429.97 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164704901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).