tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid

C42H50Cl2N6O4S — CID 69322427

IUPACtert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C42H50Cl2N6O4S/c1-42(2,3)50(41(51)52)36-18-23-47(24-19-36)21-5-22-49-39-20-25-48(55(4,53)54)29-37(39)40(46-49)34-14-17-38(44)33(26-34)13-10-30-6-8-31(9-7-30)27-45-28-32-11-15-35(43)16-12-32/h6-9,11-12,14-17,26,36,45H,5,18-25,27-29H2,1-4H3,(H,51,52)
InChIKeyGNIIZPDTQCCKJZ-UHFFFAOYSA-N
MW805.87 g/mol
LogP7.50
Rot. Bonds11

About tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid (PubChem CID 69322427) has the molecular formula C42H50Cl2N6O4S and a molecular weight of 805.87 g/mol. Its IUPAC name is tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid
PubChem CID69322427
Molecular FormulaC42H50Cl2N6O4S
Molecular Weight805.87 g/mol
Exact Mass804.30
IUPAC Nametert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C42H50Cl2N6O4S/c1-42(2,3)50(41(51)52)36-18-23-47(24-19-36)21-5-22-49-39-20-25-48(55(4,53)54)29-37(39)40(46-49)34-14-17-38(44)33(26-34)13-10-30-6-8-31(9-7-30)27-45-28-32-11-15-35(43)16-12-32/h6-9,11-12,14-17,26,36,45H,5,18-25,27-29H2,1-4H3,(H,51,52)
InChIKeyGNIIZPDTQCCKJZ-UHFFFAOYSA-N
XLogP7.50
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid (CID 69322427) is tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid?
The InChIKey is GNIIZPDTQCCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2N6O4S/c1-42(2,3)50(41(51)52)36-18-23-47(24-19-36)21-5-22-49-39-20-25-48(55(4,53)54)29-37(39)40(46-49)34-14-17-38(44)33(26-34)13-10-30-6-8-31(9-7-30)27-45-28-32-11-15-35(43)16-12-32/h6-9,11-12,14-17,26,36,45H,5,18-25,27-29H2,1-4H3,(H,51,52).
What are the key properties of tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid has a molecular weight of 805.87 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 69322427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).