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

C₃₂H₃₃N₁₁O₃S — CID 154586814

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

(5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154586814) has the molecular formula C₃₂H₃₃N₁₁O₃S and a molecular weight of 651.76 g/mol. Its IUPAC name is (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 154586814
• Molecular Formula: C₃₂H₃₃N₁₁O₃S
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.25
• IUPAC Name: (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: COc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cn1
• InChI: InChI=1S/C32H33N11O3S/c1-40-19-35-29(39-40)23-16-34-30(47-23)20-7-11-42(12-8-20)26(44)17-41-13-9-32(18-41)10-14-43(31(32)45)24-5-4-22-28(36-24)27(38-37-22)21-3-6-25(46-2)33-15-21/h3-7,15-16,19H,8-14,17-18H2,1-2H3,(H,37,38)/t32-/m0/s1
• InChIKey: CIMROMBZFBZHFW-YTTGMZPUSA-N
• XLogP: 3.03
• TPSA: 151.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154586814) is (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is COc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cn1.

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

The InChIKey is CIMROMBZFBZHFW-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H33N11O3S/c1-40-19-35-29(39-40)23-16-34-30(47-23)20-7-11-42(12-8-20)26(44)17-41-13-9-32(18-41)10-14-43(31(32)45)24-5-4-22-28(36-24)27(38-37-22)21-3-6-25(46-2)33-15-21/h3-7,15-16,19H,8-14,17-18H2,1-2H3,(H,37,38)/t32-/m0/s1.

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

(5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 651.76 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154586814 — identifiers, structure, computed properties (public domain)

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