6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C30H29F4N7O — CID 166523302

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)Cc2nc(C(F)(F)F)ccc2C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)=C1F
InChIInChI=1S/C30H29F4N7O/c1-28(2)14-18-17(7-8-19(36-18)30(32,33)34)20(23(28)31)22-21-25(40-39-22)37-27(38-26(21)42)41-11-9-29(10-12-41)13-15-5-3-4-6-16(15)24(29)35/h3-8,24H,9-14,35H2,1-2H3,(H2,37,38,39,40,42)/t24-/m1/s1
InChIKeyICRSWONLFZOBFA-XMMPIXPASA-N
MW579.60 g/mol
LogP5.21
Rot. Bonds2

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523302) has the molecular formula C30H29F4N7O and a molecular weight of 579.60 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523302
Molecular FormulaC30H29F4N7O
Molecular Weight579.60 g/mol
Exact Mass579.24
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)Cc2nc(C(F)(F)F)ccc2C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)=C1F
InChIInChI=1S/C30H29F4N7O/c1-28(2)14-18-17(7-8-19(36-18)30(32,33)34)20(23(28)31)22-21-25(40-39-22)37-27(38-26(21)42)41-11-9-29(10-12-41)13-15-5-3-4-6-16(15)24(29)35/h3-8,24H,9-14,35H2,1-2H3,(H2,37,38,39,40,42)/t24-/m1/s1
InChIKeyICRSWONLFZOBFA-XMMPIXPASA-N
XLogP5.21
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523302) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)Cc2nc(C(F)(F)F)ccc2C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)=C1F.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is ICRSWONLFZOBFA-XMMPIXPASA-N. The full InChI is InChI=1S/C30H29F4N7O/c1-28(2)14-18-17(7-8-19(36-18)30(32,33)34)20(23(28)31)22-21-25(40-39-22)37-27(38-26(21)42)41-11-9-29(10-12-41)13-15-5-3-4-6-16(15)24(29)35/h3-8,24H,9-14,35H2,1-2H3,(H2,37,38,39,40,42)/t24-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 579.60 g/mol, XLogP of 5.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6-fluoro-7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).