6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C24H20F3N9 — CID 166058838

IUPAC6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)nc2n[nH]c(-c3cccnc3C(F)(F)F)c12
InChIInChI=1S/C24H20F3N9/c25-24(26,27)20-14(4-2-8-31-20)18-17-16(12-28)32-22(33-21(17)35-34-18)36-9-5-23(6-10-36)11-15-13(19(23)29)3-1-7-30-15/h1-4,7-8,19H,5-6,9-11,29H2,(H,32,33,34,35)/t19-/m1/s1
InChIKeyHNWXRWHQMYTRDG-LJQANCHMSA-N
MW491.48 g/mol
LogP3.54
Rot. Bonds2

About 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166058838) has the molecular formula C24H20F3N9 and a molecular weight of 491.48 g/mol. Its IUPAC name is 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166058838
Molecular FormulaC24H20F3N9
Molecular Weight491.48 g/mol
Exact Mass491.18
IUPAC Name6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)nc2n[nH]c(-c3cccnc3C(F)(F)F)c12
InChIInChI=1S/C24H20F3N9/c25-24(26,27)20-14(4-2-8-31-20)18-17-16(12-28)32-22(33-21(17)35-34-18)36-9-5-23(6-10-36)11-15-13(19(23)29)3-1-7-30-15/h1-4,7-8,19H,5-6,9-11,29H2,(H,32,33,34,35)/t19-/m1/s1
InChIKeyHNWXRWHQMYTRDG-LJQANCHMSA-N
XLogP3.54
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166058838) is 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)nc2n[nH]c(-c3cccnc3C(F)(F)F)c12.
What is the InChIKey of 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is HNWXRWHQMYTRDG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20F3N9/c25-24(26,27)20-14(4-2-8-31-20)18-17-16(12-28)32-22(33-21(17)35-34-18)36-9-5-23(6-10-36)11-15-13(19(23)29)3-1-7-30-15/h1-4,7-8,19H,5-6,9-11,29H2,(H,32,33,34,35)/t19-/m1/s1.
What are the key properties of 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 491.48 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166058838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).