1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C28H26F3N7O2 — CID 139483071

IUPAC1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)[C@@](O)(C(F)(F)F)CC2
InChIInChI=1S/C28H26F3N7O2/c1-2-11-37-24(39)19-14-33-25(34-18-4-5-20-17(12-18)13-32-15-26(20)9-10-26)36-23(19)38(37)21-6-3-16-7-8-27(40,22(16)35-21)28(29,30)31/h2-6,12,14,32,40H,1,7-11,13,15H2,(H,33,34,36)/t27-/m1/s1
InChIKeyFLMFJIKGOXJZEV-HHHXNRCGSA-N
MW549.56 g/mol
LogP3.74
Rot. Bonds5

About 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139483071) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139483071
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)[C@@](O)(C(F)(F)F)CC2
InChIInChI=1S/C28H26F3N7O2/c1-2-11-37-24(39)19-14-33-25(34-18-4-5-20-17(12-18)13-32-15-26(20)9-10-26)36-23(19)38(37)21-6-3-16-7-8-27(40,22(16)35-21)28(29,30)31/h2-6,12,14,32,40H,1,7-11,13,15H2,(H,33,34,36)/t27-/m1/s1
InChIKeyFLMFJIKGOXJZEV-HHHXNRCGSA-N
XLogP3.74
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 139483071) is 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)[C@@](O)(C(F)(F)F)CC2.
What is the InChIKey of 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FLMFJIKGOXJZEV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-2-11-37-24(39)19-14-33-25(34-18-4-5-20-17(12-18)13-32-15-26(20)9-10-26)36-23(19)38(37)21-6-3-16-7-8-27(40,22(16)35-21)28(29,30)31/h2-6,12,14,32,40H,1,7-11,13,15H2,(H,33,34,36)/t27-/m1/s1.
What are the key properties of 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 549.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-hydroxy-7-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139483071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).