(5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C₃₃H₃₄N₁₀O₂S — CID 154968173

About (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154968173) has the molecular formula C₃₃H₃₄N₁₀O₂S and a molecular weight of 634.77 g/mol. Its IUPAC name is (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 154968173
• Molecular Formula: C₃₃H₃₄N₁₀O₂S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.26
• IUPAC Name: (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1ncc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc23)s1
• InChI: InChI=1S/C33H34N10O2S/c1-21-34-17-26(46-21)30-29-25(37-38-30)7-8-27(36-29)43-16-12-33(32(43)45)11-15-41(19-33)18-28(44)42-13-9-23(10-14-42)22-3-5-24(6-4-22)31-35-20-40(2)39-31/h3-9,17,20H,10-16,18-19H2,1-2H3,(H,37,38)/t33-/m0/s1
• InChIKey: DAYKKDLWHWJNGV-XIFFEERXSA-N
• XLogP: 3.93
• TPSA: 129.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154968173) is (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1ncc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc23)s1.

What is the InChIKey of (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is DAYKKDLWHWJNGV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34N10O2S/c1-21-34-17-26(46-21)30-29-25(37-38-30)7-8-27(36-29)43-16-12-33(32(43)45)11-15-41(19-33)18-28(44)42-13-9-23(10-14-42)22-3-5-24(6-4-22)31-35-20-40(2)39-31/h3-9,17,20H,10-16,18-19H2,1-2H3,(H,37,38)/t33-/m0/s1.

What are the key properties of (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 634.77 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154968173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154968173 — identifiers, structure, computed properties (public domain)

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