(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol

C34H41Cl2N5O3S — CID 45482865

IUPAC(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C3CCNCC3)CC2)C1
InChIInChI=1S/C34H41Cl2N5O3S/c1-45(43,44)40-19-14-33-31(23-40)34(28-6-9-32(36)27(20-28)5-2-24-3-7-29(35)8-4-24)38-41(33)22-30(42)21-39-17-12-26(13-18-39)25-10-15-37-16-11-25/h3-4,6-9,20,25-26,30,37,42H,10-19,21-23H2,1H3/t30-/m0/s1
InChIKeyYCTIEUYABNSKIG-PMERELPUSA-N
MW670.71 g/mol
LogP4.65
Rot. Bonds7

About (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol

(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol (PubChem CID 45482865) has the molecular formula C34H41Cl2N5O3S and a molecular weight of 670.71 g/mol. Its IUPAC name is (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol
PubChem CID45482865
Molecular FormulaC34H41Cl2N5O3S
Molecular Weight670.71 g/mol
Exact Mass669.23
IUPAC Name(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C3CCNCC3)CC2)C1
InChIInChI=1S/C34H41Cl2N5O3S/c1-45(43,44)40-19-14-33-31(23-40)34(28-6-9-32(36)27(20-28)5-2-24-3-7-29(35)8-4-24)38-41(33)22-30(42)21-39-17-12-26(13-18-39)25-10-15-37-16-11-25/h3-4,6-9,20,25-26,30,37,42H,10-19,21-23H2,1H3/t30-/m0/s1
InChIKeyYCTIEUYABNSKIG-PMERELPUSA-N
XLogP4.65
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol (CID 45482865) is (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C3CCNCC3)CC2)C1.
What is the InChIKey of (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is YCTIEUYABNSKIG-PMERELPUSA-N. The full InChI is InChI=1S/C34H41Cl2N5O3S/c1-45(43,44)40-19-14-33-31(23-40)34(28-6-9-32(36)27(20-28)5-2-24-3-7-29(35)8-4-24)38-41(33)22-30(42)21-39-17-12-26(13-18-39)25-10-15-37-16-11-25/h3-4,6-9,20,25-26,30,37,42H,10-19,21-23H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol?
(2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 670.71 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-piperidin-4-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 45482865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).