3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide

C37H42ClFN6O3S — CID 25017584

IUPAC3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6cc(F)ccc65)c4)c3)nn2CCCN2CCCC2)C1
InChIInChI=1S/C37H42ClFN6O3S/c1-49(47,48)44-20-13-35-32(25-44)36(41-45(35)18-5-17-42-15-2-3-16-42)28-8-10-33(38)31(24-28)26-6-4-7-29(22-26)37(46)40-14-21-43-19-12-27-23-30(39)9-11-34(27)43/h4,6-11,22-24H,2-3,5,12-21,25H2,1H3,(H,40,46)
InChIKeyCMVZNGCEVDGWIC-UHFFFAOYSA-N
MW705.30 g/mol
LogP5.61
Rot. Bonds11

About 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide

3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide (PubChem CID 25017584) has the molecular formula C37H42ClFN6O3S and a molecular weight of 705.30 g/mol. Its IUPAC name is 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
PubChem CID25017584
Molecular FormulaC37H42ClFN6O3S
Molecular Weight705.30 g/mol
Exact Mass704.27
IUPAC Name3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6cc(F)ccc65)c4)c3)nn2CCCN2CCCC2)C1
InChIInChI=1S/C37H42ClFN6O3S/c1-49(47,48)44-20-13-35-32(25-44)36(41-45(35)18-5-17-42-15-2-3-16-42)28-8-10-33(38)31(24-28)26-6-4-7-29(22-26)37(46)40-14-21-43-19-12-27-23-30(39)9-11-34(27)43/h4,6-11,22-24H,2-3,5,12-21,25H2,1H3,(H,40,46)
InChIKeyCMVZNGCEVDGWIC-UHFFFAOYSA-N
XLogP5.61
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.30
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide (CID 25017584) is 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6cc(F)ccc65)c4)c3)nn2CCCN2CCCC2)C1.
What is the InChIKey of 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The InChIKey is CMVZNGCEVDGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN6O3S/c1-49(47,48)44-20-13-35-32(25-44)36(41-45(35)18-5-17-42-15-2-3-16-42)28-8-10-33(38)31(24-28)26-6-4-7-29(22-26)37(46)40-14-21-43-19-12-27-23-30(39)9-11-34(27)43/h4,6-11,22-24H,2-3,5,12-21,25H2,1H3,(H,40,46).
What are the key properties of 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide has a molecular weight of 705.30 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide is sourced from PubChem (CID 25017584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).