N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide

C33H36F3N5O4S — CID 24995956

IUPACN-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccc5ccccc5c4)c3)nn2CC(O)CN2CCCC2)C1
InChIInChI=1S/C33H36F3N5O4S/c1-46(44,45)40-15-12-30-28(21-40)31(38-41(30)20-27(42)19-39-13-4-5-14-39)24-10-11-29(33(34,35)36)26(17-24)18-37-32(43)25-9-8-22-6-2-3-7-23(22)16-25/h2-3,6-11,16-17,27,42H,4-5,12-15,18-21H2,1H3,(H,37,43)
InChIKeyCFNQFCWCJMLOEC-UHFFFAOYSA-N
MW655.74 g/mol
LogP4.43
Rot. Bonds9

About N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide

N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide (PubChem CID 24995956) has the molecular formula C33H36F3N5O4S and a molecular weight of 655.74 g/mol. Its IUPAC name is N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide
PubChem CID24995956
Molecular FormulaC33H36F3N5O4S
Molecular Weight655.74 g/mol
Exact Mass655.24
IUPAC NameN-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccc5ccccc5c4)c3)nn2CC(O)CN2CCCC2)C1
InChIInChI=1S/C33H36F3N5O4S/c1-46(44,45)40-15-12-30-28(21-40)31(38-41(30)20-27(42)19-39-13-4-5-14-39)24-10-11-29(33(34,35)36)26(17-24)18-37-32(43)25-9-8-22-6-2-3-7-23(22)16-25/h2-3,6-11,16-17,27,42H,4-5,12-15,18-21H2,1H3,(H,37,43)
InChIKeyCFNQFCWCJMLOEC-UHFFFAOYSA-N
XLogP4.43
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.74
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide (CID 24995956) is N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccc5ccccc5c4)c3)nn2CC(O)CN2CCCC2)C1.
What is the InChIKey of N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide?
The InChIKey is CFNQFCWCJMLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O4S/c1-46(44,45)40-15-12-30-28(21-40)31(38-41(30)20-27(42)19-39-13-4-5-14-39)24-10-11-29(33(34,35)36)26(17-24)18-37-32(43)25-9-8-22-6-2-3-7-23(22)16-25/h2-3,6-11,16-17,27,42H,4-5,12-15,18-21H2,1H3,(H,37,43).
What are the key properties of N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide?
N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide has a molecular weight of 655.74 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 24995956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).