3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C22H31FN8 — CID 134822890

IUPAC3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN(C4CC4)CC3)ncn2)cn1
InChIInChI=1S/C22H31FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h10-13,15-19,22,27-28H,2-9H2,1H3
InChIKeyDTGSVBFOLYSZRN-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.54
Rot. Bonds4

About 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134822890) has the molecular formula C22H31FN8 and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822890
Molecular FormulaC22H31FN8
Molecular Weight426.54 g/mol
Exact Mass426.27
IUPAC Name3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN(C4CC4)CC3)ncn2)cn1
InChIInChI=1S/C22H31FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h10-13,15-19,22,27-28H,2-9H2,1H3
InChIKeyDTGSVBFOLYSZRN-UHFFFAOYSA-N
XLogP1.54
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Related Compounds

5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054518
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054555
1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-4-fluoropiperidin-3-amine
CID 78054563
5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054593
5-(1-ethylpyrazol-4-yl)-3-[6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054603
(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
CID 123133148
(3S,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 123133207
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123133213
(3S,5R)-5-fluoro-1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 123133215
(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine
CID 123133216
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123133221
(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 123133218

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822890) is 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN(C4CC4)CC3)ncn2)cn1.
What is the InChIKey of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is DTGSVBFOLYSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN8/c1-29-12-14(11-26-29)16-8-17-19(9-18(16)23)27-28-22(17)20-10-21(25-13-24-20)31-6-4-30(5-7-31)15-2-3-15/h10-13,15-19,22,27-28H,2-9H2,1H3.
What are the key properties of 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 426.54 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).