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

C42H49ClFN7O4S — CID 25019099

IUPAC3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6ccc(F)cc65)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C42H49ClFN7O4S/c1-56(54,55)49-23-15-38-36(28-49)41(46-51(38)19-4-17-47-20-13-34(14-21-47)50-18-3-7-40(50)52)31-9-11-37(43)35(26-31)30-5-2-6-32(25-30)42(53)45-16-24-48-22-12-29-8-10-33(44)27-39(29)48/h2,5-6,8-11,25-27,34H,3-4,7,12-24,28H2,1H3,(H,45,53)
InChIKeyDLJVCJHDXHIGNW-UHFFFAOYSA-N
MW802.42 g/mol
LogP5.60
Rot. Bonds12

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

3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide (PubChem CID 25019099) has the molecular formula C42H49ClFN7O4S and a molecular weight of 802.42 g/mol. Its IUPAC name is 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
PubChem CID25019099
Molecular FormulaC42H49ClFN7O4S
Molecular Weight802.42 g/mol
Exact Mass801.32
IUPAC Name3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6ccc(F)cc65)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C42H49ClFN7O4S/c1-56(54,55)49-23-15-38-36(28-49)41(46-51(38)19-4-17-47-20-13-34(14-21-47)50-18-3-7-40(50)52)31-9-11-37(43)35(26-31)30-5-2-6-32(25-30)42(53)45-16-24-48-22-12-29-8-10-33(44)27-39(29)48/h2,5-6,8-11,25-27,34H,3-4,7,12-24,28H2,1H3,(H,45,53)
InChIKeyDLJVCJHDXHIGNW-UHFFFAOYSA-N
XLogP5.60
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-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-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide (CID 25019099) is 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(C(=O)NCCN5CCc6ccc(F)cc65)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
The InChIKey is DLJVCJHDXHIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClFN7O4S/c1-56(54,55)49-23-15-38-36(28-49)41(46-51(38)19-4-17-47-20-13-34(14-21-47)50-18-3-7-40(50)52)31-9-11-37(43)35(26-31)30-5-2-6-32(25-30)42(53)45-16-24-48-22-12-29-8-10-33(44)27-39(29)48/h2,5-6,8-11,25-27,34H,3-4,7,12-24,28H2,1H3,(H,45,53).
What are the key properties of 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide?
3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide has a molecular weight of 802.42 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]benzamide is sourced from PubChem (CID 25019099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).