tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

C33H41N9O3 — CID 140882198

About tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 140882198) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 140882198
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COCCN1CCC(n2cc(-c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)c4c(C#N)cnn4c3)cn2)CC1
• InChI: InChI=1S/C33H41N9O3/c1-33(2,3)45-32(43)40-13-11-39(12-14-40)30-6-5-24(19-35-30)29-17-25(22-42-31(29)26(18-34)20-37-42)27-21-36-41(23-27)28-7-9-38(10-8-28)15-16-44-4/h5-6,17,19-23,28H,7-16H2,1-4H3
• InChIKey: YETQVXITSHRRSB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 117.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 140882198) is tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is COCCN1CCC(n2cc(-c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)c4c(C#N)cnn4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is YETQVXITSHRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-33(2,3)45-32(43)40-13-11-39(12-14-40)30-6-5-24(19-35-30)29-17-25(22-42-31(29)26(18-34)20-37-42)27-21-36-41(23-27)28-7-9-38(10-8-28)15-16-44-4/h5-6,17,19-23,28H,7-16H2,1-4H3.

What are the key properties of tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 140882198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).