1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

C38H40Cl2F3N5O2S — CID 69099391

IUPAC1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C38H40Cl2F3N5O2S/c1-51(49,50)47-22-17-36-34(26-47)37(45-48(36)19-2-18-46-20-15-32(16-21-46)38(41,42)43)31-11-14-35(40)30(23-31)10-7-27-3-5-28(6-4-27)24-44-25-29-8-12-33(39)13-9-29/h3-6,8-9,11-14,23,32,44H,2,15-22,24-26H2,1H3
InChIKeyBNDNMXRQKVLICG-UHFFFAOYSA-N
MW758.74 g/mol
LogP7.53
Rot. Bonds10

About 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (PubChem CID 69099391) has the molecular formula C38H40Cl2F3N5O2S and a molecular weight of 758.74 g/mol. Its IUPAC name is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
PubChem CID69099391
Molecular FormulaC38H40Cl2F3N5O2S
Molecular Weight758.74 g/mol
Exact Mass757.22
IUPAC Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C38H40Cl2F3N5O2S/c1-51(49,50)47-22-17-36-34(26-47)37(45-48(36)19-2-18-46-20-15-32(16-21-46)38(41,42)43)31-11-14-35(40)30(23-31)10-7-27-3-5-28(6-4-27)24-44-25-29-8-12-33(39)13-9-29/h3-6,8-9,11-14,23,32,44H,2,15-22,24-26H2,1H3
InChIKeyBNDNMXRQKVLICG-UHFFFAOYSA-N
XLogP7.53
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (CID 69099391) is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The canonical SMILES for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The InChIKey is BNDNMXRQKVLICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2F3N5O2S/c1-51(49,50)47-22-17-36-34(26-47)37(45-48(36)19-2-18-46-20-15-32(16-21-46)38(41,42)43)31-11-14-35(40)30(23-31)10-7-27-3-5-28(6-4-27)24-44-25-29-8-12-33(39)13-9-29/h3-6,8-9,11-14,23,32,44H,2,15-22,24-26H2,1H3.
What are the key properties of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine has a molecular weight of 758.74 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is sourced from PubChem (CID 69099391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).