1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

C32H33ClF3N5O4S — CID 87783386

IUPAC1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN(C(=O)C(F)(F)F)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C32H33ClF3N5O4S/c1-46(43,44)40-12-9-29-27(21-40)30(37-41(29)11-2-10-38-13-15-45-16-14-38)24-7-8-28(33)23(18-24)5-3-22-4-6-25-19-39(20-26(25)17-22)31(42)32(34,35)36/h4,6-8,17-18H,2,9-16,19-21H2,1H3
InChIKeyDSJXGYVVRFHKCP-UHFFFAOYSA-N
MW676.16 g/mol
LogP4.05
Rot. Bonds6

About 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 87783386) has the molecular formula C32H33ClF3N5O4S and a molecular weight of 676.16 g/mol. Its IUPAC name is 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
PubChem CID87783386
Molecular FormulaC32H33ClF3N5O4S
Molecular Weight676.16 g/mol
Exact Mass675.19
IUPAC Name1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN(C(=O)C(F)(F)F)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C32H33ClF3N5O4S/c1-46(43,44)40-12-9-29-27(21-40)30(37-41(29)11-2-10-38-13-15-45-16-14-38)24-7-8-28(33)23(18-24)5-3-22-4-6-25-19-39(20-26(25)17-22)31(42)32(34,35)36/h4,6-8,17-18H,2,9-16,19-21H2,1H3
InChIKeyDSJXGYVVRFHKCP-UHFFFAOYSA-N
XLogP4.05
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (CID 87783386) is 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN(C(=O)C(F)(F)F)C5)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is DSJXGYVVRFHKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O4S/c1-46(43,44)40-12-9-29-27(21-40)30(37-41(29)11-2-10-38-13-15-45-16-14-38)24-7-8-28(33)23(18-24)5-3-22-4-6-25-19-39(20-26(25)17-22)31(42)32(34,35)36/h4,6-8,17-18H,2,9-16,19-21H2,1H3.
What are the key properties of 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 676.16 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87783386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).