(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C32H35N11O2S — CID 134415899

IUPAC(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C32H35N11O2S/c1-20-3-4-22(15-33-20)27-28-23(37-38-27)5-6-25(36-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-34-16-24(46-30)29-35-19-40(2)39-29/h3-6,15-16,19,21H,7-14,17-18H2,1-2H3,(H,37,38)/t32-/m0/s1
InChIKeyQPLOYTTWRVSNDI-YTTGMZPUSA-N
MW637.77 g/mol
LogP3.42
Rot. Bonds6

About (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 134415899) has the molecular formula C32H35N11O2S and a molecular weight of 637.77 g/mol. Its IUPAC name is (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID134415899
Molecular FormulaC32H35N11O2S
Molecular Weight637.77 g/mol
Exact Mass637.27
IUPAC Name(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C32H35N11O2S/c1-20-3-4-22(15-33-20)27-28-23(37-38-27)5-6-25(36-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-34-16-24(46-30)29-35-19-40(2)39-29/h3-6,15-16,19,21H,7-14,17-18H2,1-2H3,(H,37,38)/t32-/m0/s1
InChIKeyQPLOYTTWRVSNDI-YTTGMZPUSA-N
XLogP3.42
TPSA141.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 134415899) is (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cn1.
What is the InChIKey of (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is QPLOYTTWRVSNDI-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H35N11O2S/c1-20-3-4-22(15-33-20)27-28-23(37-38-27)5-6-25(36-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-34-16-24(46-30)29-35-19-40(2)39-29/h3-6,15-16,19,21H,7-14,17-18H2,1-2H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 637.77 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(6-methyl-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]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 134415899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).