[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C22H34ClFN4O3 — CID 153313172

IUPAC[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(C2NNC3C(Cl)CCCC32)CC1F)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H34ClFN4O3/c23-16-3-1-2-15-18(25-26-19(15)16)13-4-5-14(17(24)12-13)20(29)27-8-10-28(11-9-27)21(30)22(31)6-7-22/h13-19,25-26,31H,1-12H2
InChIKeyXUUATEKMDABYBR-UHFFFAOYSA-N
MW456.99 g/mol
LogP1.19
Rot. Bonds3

About [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 153313172) has the molecular formula C22H34ClFN4O3 and a molecular weight of 456.99 g/mol. Its IUPAC name is [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID153313172
Molecular FormulaC22H34ClFN4O3
Molecular Weight456.99 g/mol
Exact Mass456.23
IUPAC Name[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(C2NNC3C(Cl)CCCC32)CC1F)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H34ClFN4O3/c23-16-3-1-2-15-18(25-26-19(15)16)13-4-5-14(17(24)12-13)20(29)27-8-10-28(11-9-27)21(30)22(31)6-7-22/h13-19,25-26,31H,1-12H2
InChIKeyXUUATEKMDABYBR-UHFFFAOYSA-N
XLogP1.19
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 153313172) is [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(C1CCC(C2NNC3C(Cl)CCCC32)CC1F)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is XUUATEKMDABYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClFN4O3/c23-16-3-1-2-15-18(25-26-19(15)16)13-4-5-14(17(24)12-13)20(29)27-8-10-28(11-9-27)21(30)22(31)6-7-22/h13-19,25-26,31H,1-12H2.
What are the key properties of [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 456.99 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153313172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).