1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone

C36H47Cl2N5O4S — CID 59780592

IUPAC1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(CCc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C36H47Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,3,6,11-20,22-24H2,1-2H3/t32-/m0/s1
InChIKeyDHKZRVFWXZKJDQ-YTTGMZPUSA-N
MW716.78 g/mol
LogP5.29
Rot. Bonds10

About 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone

1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 59780592) has the molecular formula C36H47Cl2N5O4S and a molecular weight of 716.78 g/mol. Its IUPAC name is 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone
PubChem CID59780592
Molecular FormulaC36H47Cl2N5O4S
Molecular Weight716.78 g/mol
Exact Mass715.27
IUPAC Name1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(CCc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C36H47Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,3,6,11-20,22-24H2,1-2H3/t32-/m0/s1
InChIKeyDHKZRVFWXZKJDQ-YTTGMZPUSA-N
XLogP5.29
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone (CID 59780592) is 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(CCc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1.
What is the InChIKey of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is DHKZRVFWXZKJDQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H47Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,3,6,11-20,22-24H2,1-2H3/t32-/m0/s1.
What are the key properties of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 716.78 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59780592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).