3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C22H34F2N6O — CID 131709743

IUPAC3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C(F)F)N1CCN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C22H34F2N6O/c1-14(21(23)24)29-7-9-30(10-8-29)19-12-18(25-13-26-19)20-16-11-15(31-22(2)5-6-22)3-4-17(16)27-28-20/h12-17,20-21,27-28H,3-11H2,1-2H3
InChIKeyZOGKYQWELHBTMV-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.51
Rot. Bonds6

About 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 131709743) has the molecular formula C22H34F2N6O and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID131709743
Molecular FormulaC22H34F2N6O
Molecular Weight436.55 g/mol
Exact Mass436.28
IUPAC Name3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C(F)F)N1CCN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C22H34F2N6O/c1-14(21(23)24)29-7-9-30(10-8-29)19-12-18(25-13-26-19)20-16-11-15(31-22(2)5-6-22)3-4-17(16)27-28-20/h12-17,20-21,27-28H,3-11H2,1-2H3
InChIKeyZOGKYQWELHBTMV-UHFFFAOYSA-N
XLogP2.51
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Related Compounds

5-(1-methylcyclopropyl)oxy-3-[6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709746
5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709753
5-(1-methylcyclopropyl)oxy-3-[6-[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709762
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 131709768
(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 131709769
(2R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709770
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709772
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709774
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 131709775
6-fluoro-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709778
6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709779
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 131709784

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 131709743) is 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CC(C(F)F)N1CCN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CC1.
What is the InChIKey of 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is ZOGKYQWELHBTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N6O/c1-14(21(23)24)29-7-9-30(10-8-29)19-12-18(25-13-26-19)20-16-11-15(31-22(2)5-6-22)3-4-17(16)27-28-20/h12-17,20-21,27-28H,3-11H2,1-2H3.
What are the key properties of 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 436.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 131709743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).