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

C38H44ClFN6O3S — CID 59785919

IUPAC3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)c1cccc(-c2cc(-c3nn(CCCN4CCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)c1
InChIInChI=1S/C38H44ClFN6O3S/c1-26(24-44-19-13-28-22-31(40)10-12-35(28)44)41-38(47)30-8-5-7-27(21-30)32-23-29(9-11-34(32)39)37-33-25-45(50(2,48)49)20-14-36(33)46(42-37)18-6-17-43-15-3-4-16-43/h5,7-12,21-23,26H,3-4,6,13-20,24-25H2,1-2H3,(H,41,47)/t26-/m0/s1
InChIKeyCGYNPLNEGDRXFX-SANMLTNESA-N
MW719.33 g/mol
LogP5.99
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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide (PubChem CID 59785919) has the molecular formula C38H44ClFN6O3S and a molecular weight of 719.33 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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide
PubChem CID59785919
Molecular FormulaC38H44ClFN6O3S
Molecular Weight719.33 g/mol
Exact Mass718.29
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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)c1cccc(-c2cc(-c3nn(CCCN4CCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)c1
InChIInChI=1S/C38H44ClFN6O3S/c1-26(24-44-19-13-28-22-31(40)10-12-35(28)44)41-38(47)30-8-5-7-27(21-30)32-23-29(9-11-34(32)39)37-33-25-45(50(2,48)49)20-14-36(33)46(42-37)18-6-17-43-15-3-4-16-43/h5,7-12,21-23,26H,3-4,6,13-20,24-25H2,1-2H3,(H,41,47)/t26-/m0/s1
InChIKeyCGYNPLNEGDRXFX-SANMLTNESA-N
XLogP5.99
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.33
LogP ≤ 55.99
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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide (CID 59785919) 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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide is C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)c1cccc(-c2cc(-c3nn(CCCN4CCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide?
The InChIKey is CGYNPLNEGDRXFX-SANMLTNESA-N. The full InChI is InChI=1S/C38H44ClFN6O3S/c1-26(24-44-19-13-28-22-31(40)10-12-35(28)44)41-38(47)30-8-5-7-27(21-30)32-23-29(9-11-34(32)39)37-33-25-45(50(2,48)49)20-14-36(33)46(42-37)18-6-17-43-15-3-4-16-43/h5,7-12,21-23,26H,3-4,6,13-20,24-25H2,1-2H3,(H,41,47)/t26-/m0/s1.
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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide has a molecular weight of 719.33 g/mol, XLogP of 5.99, 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-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 59785919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).