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

C23H35F3N6O — CID 131709753

IUPAC5-(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
SMILESC[C@H]1CN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CCN1CCC(F)(F)F
InChIInChI=1S/C23H35F3N6O/c1-15-13-32(10-9-31(15)8-7-23(24,25)26)20-12-19(27-14-28-20)21-17-11-16(33-22(2)5-6-22)3-4-18(17)29-30-21/h12,14-18,21,29-30H,3-11,13H2,1-2H3/t15-,16?,17?,18?,21?/m0/s1
InChIKeyODGTUFLEUPMTOJ-SIHNGCNOSA-N
MW468.57 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 131709753) has the molecular formula C23H35F3N6O and a molecular weight of 468.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID131709753
Molecular FormulaC23H35F3N6O
Molecular Weight468.57 g/mol
Exact Mass468.28
IUPAC Name5-(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
SMILESC[C@H]1CN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CCN1CCC(F)(F)F
InChIInChI=1S/C23H35F3N6O/c1-15-13-32(10-9-31(15)8-7-23(24,25)26)20-12-19(27-14-28-20)21-17-11-16(33-22(2)5-6-22)3-4-18(17)29-30-21/h12,14-18,21,29-30H,3-11,13H2,1-2H3/t15-,16?,17?,18?,21?/m0/s1
InChIKeyODGTUFLEUPMTOJ-SIHNGCNOSA-N
XLogP3.19
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2cc(C3NNC4CCC(OC5(C)CC5)CC43)ncn2)CCN1CCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ODGTUFLEUPMTOJ-SIHNGCNOSA-N. The full InChI is InChI=1S/C23H35F3N6O/c1-15-13-32(10-9-31(15)8-7-23(24,25)26)20-12-19(27-14-28-20)21-17-11-16(33-22(2)5-6-22)3-4-18(17)29-30-21/h12,14-18,21,29-30H,3-11,13H2,1-2H3/t15-,16?,17?,18?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131709753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).