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

C21H32F2N6O — CID 131709778

IUPAC6-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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCF)CC3)ncn2)CC1
InChIInChI=1S/C21H32F2N6O/c1-21(2-3-21)30-18-10-14-16(11-15(18)23)26-27-20(14)17-12-19(25-13-24-17)29-8-6-28(5-4-22)7-9-29/h12-16,18,20,26-27H,2-11H2,1H3
InChIKeySTYMGCPYSARTOL-UHFFFAOYSA-N
MW422.52 g/mol
LogP1.77
Rot. Bonds6

About 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

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 (PubChem CID 131709778) has the molecular formula C21H32F2N6O and a molecular weight of 422.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID131709778
Molecular FormulaC21H32F2N6O
Molecular Weight422.52 g/mol
Exact Mass422.26
IUPAC Name6-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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCF)CC3)ncn2)CC1
InChIInChI=1S/C21H32F2N6O/c1-21(2-3-21)30-18-10-14-16(11-15(18)23)26-27-20(14)17-12-19(25-13-24-17)29-8-6-28(5-4-22)7-9-29/h12-16,18,20,26-27H,2-11H2,1H3
InChIKeySTYMGCPYSARTOL-UHFFFAOYSA-N
XLogP1.77
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCF)CC3)ncn2)CC1.
What is the InChIKey of 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?
The InChIKey is STYMGCPYSARTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N6O/c1-21(2-3-21)30-18-10-14-16(11-15(18)23)26-27-20(14)17-12-19(25-13-24-17)29-8-6-28(5-4-22)7-9-29/h12-16,18,20,26-27H,2-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 422.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131709778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).