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

C20H26F3N7 — CID 134822883

IUPAC3-[6-(3,3-difluoropiperidin-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(N3CCCC(F)(F)C3)ncn2)cn1
InChIInChI=1S/C20H26F3N7/c1-29-9-12(8-26-29)13-5-14-16(6-15(13)21)27-28-19(14)17-7-18(25-11-24-17)30-4-2-3-20(22,23)10-30/h7-9,11,13-16,19,27-28H,2-6,10H2,1H3
InChIKeyOEFNQLUVJRAIEM-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.49
Rot. Bonds3

About 3-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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 134822883) has the molecular formula C20H26F3N7 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822883
Molecular FormulaC20H26F3N7
Molecular Weight421.47 g/mol
Exact Mass421.22
IUPAC Name3-[6-(3,3-difluoropiperidin-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(N3CCCC(F)(F)C3)ncn2)cn1
InChIInChI=1S/C20H26F3N7/c1-29-9-12(8-26-29)13-5-14-16(6-15(13)21)27-28-19(14)17-7-18(25-11-24-17)30-4-2-3-20(22,23)10-30/h7-9,11,13-16,19,27-28H,2-6,10H2,1H3
InChIKeyOEFNQLUVJRAIEM-UHFFFAOYSA-N
XLogP2.49
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(3,3-difluoropiperidin-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-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054546
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
3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054577
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
3-(6-piperazin-1-yl-2-pyridinyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054613
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]-3-(trifluoromethyl)pyrrolidin-3-amine
CID 78054660
(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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822883) is 3-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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(N3CCCC(F)(F)C3)ncn2)cn1.
What is the InChIKey of 3-[6-(3,3-difluoropiperidin-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 OEFNQLUVJRAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7/c1-29-9-12(8-26-29)13-5-14-16(6-15(13)21)27-28-19(14)17-7-18(25-11-24-17)30-4-2-3-20(22,23)10-30/h7-9,11,13-16,19,27-28H,2-6,10H2,1H3.
What are the key properties of 3-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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 421.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,3-difluoropiperidin-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 134822883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).