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

C19H24F3N7 — CID 134822886

IUPAC3-[6-(3,3-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncn2)cn1
InChIInChI=1S/C19H24F3N7/c1-28-8-11(7-25-28)12-4-13-15(5-14(12)20)26-27-18(13)16-6-17(24-10-23-16)29-3-2-19(21,22)9-29/h6-8,10,12-15,18,26-27H,2-5,9H2,1H3
InChIKeyLOLYWEWCWGJAOL-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.10
Rot. Bonds3

About 3-[6-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 134822886) has the molecular formula C19H24F3N7 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822886
Molecular FormulaC19H24F3N7
Molecular Weight407.44 g/mol
Exact Mass407.20
IUPAC Name3-[6-(3,3-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncn2)cn1
InChIInChI=1S/C19H24F3N7/c1-28-8-11(7-25-28)12-4-13-15(5-14(12)20)26-27-18(13)16-6-17(24-10-23-16)29-3-2-19(21,22)9-29/h6-8,10,12-15,18,26-27H,2-5,9H2,1H3
InChIKeyLOLYWEWCWGJAOL-UHFFFAOYSA-N
XLogP2.10
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(3,3-difluoropyrrolidin-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

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
8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
CID 129012678
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 129012679
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822881
6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822882
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
[(3R)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 134822884
[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 134822885
1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 134822887
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 134822888
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 134822889
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822886) is 3-[6-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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(N3CCC(F)(F)C3)ncn2)cn1.
What is the InChIKey of 3-[6-(3,3-difluoropyrrolidin-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 LOLYWEWCWGJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7/c1-28-8-11(7-25-28)12-4-13-15(5-14(12)20)26-27-18(13)16-6-17(24-10-23-16)29-3-2-19(21,22)9-29/h6-8,10,12-15,18,26-27H,2-5,9H2,1H3.
What are the key properties of 3-[6-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 407.44 g/mol, XLogP of 2.10, 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-difluoropyrrolidin-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 134822886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).