tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate

C38H49ClN6O5S — CID 59780528

About tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59780528) has the molecular formula C38H49ClN6O5S and a molecular weight of 737.37 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 59780528
• Molecular Formula: C38H49ClN6O5S
• Molecular Weight: 737.37 g/mol
• Exact Mass: 736.32
• IUPAC Name: tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5cccnc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
• InChI: InChI=1S/C38H49ClN6O5S/c1-38(2,3)50-37(47)43-19-13-29(14-20-43)28-11-17-42(18-12-28)24-32(46)25-45-35-15-21-44(51(4,48)49)26-33(35)36(41-45)31-9-10-34(39)30(22-31)8-7-27-6-5-16-40-23-27/h5-6,9-10,16,22-23,28-29,32,46H,11-15,17-21,24-26H2,1-4H3/t32-/m0/s1
• InChIKey: VQODWDFLUZUFEQ-YTTGMZPUSA-N
• XLogP: 5.04
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate (CID 59780528) is tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5cccnc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is VQODWDFLUZUFEQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H49ClN6O5S/c1-38(2,3)50-37(47)43-19-13-29(14-20-43)28-11-17-42(18-12-28)24-32(46)25-45-35-15-21-44(51(4,48)49)26-33(35)36(41-45)31-9-10-34(39)30(22-31)8-7-27-6-5-16-40-23-27/h5-6,9-10,16,22-23,28-29,32,46H,11-15,17-21,24-26H2,1-4H3/t32-/m0/s1.

What are the key properties of tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 737.37 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59780528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).