(5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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

C32H31FN10O2S — CID 154968072

IUPAC(5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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
SMILESCn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C32H31FN10O2S/c1-40-19-36-29(39-40)26-16-35-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-5-24-23(14-22)28(38-37-24)25-4-2-21(33)15-34-25/h2-6,14-16,19H,7-13,17-18H2,1H3,(H,37,38)/t32-/m0/s1
InChIKeyLEXOXHNXTRJSHB-YTTGMZPUSA-N
MW638.73 g/mol
LogP3.76
Rot. Bonds6

About (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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 154968072) has the molecular formula C32H31FN10O2S and a molecular weight of 638.73 g/mol. Its IUPAC name is (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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 CID154968072
Molecular FormulaC32H31FN10O2S
Molecular Weight638.73 g/mol
Exact Mass638.23
IUPAC Name(5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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
SMILESCn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C32H31FN10O2S/c1-40-19-36-29(39-40)26-16-35-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-5-24-23(14-22)28(38-37-24)25-4-2-21(33)15-34-25/h2-6,14-16,19H,7-13,17-18H2,1H3,(H,37,38)/t32-/m0/s1
InChIKeyLEXOXHNXTRJSHB-YTTGMZPUSA-N
XLogP3.76
TPSA129.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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 154968072) is (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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 Cn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)s2)n1.
What is the InChIKey of (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 LEXOXHNXTRJSHB-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H31FN10O2S/c1-40-19-36-29(39-40)26-16-35-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-5-24-23(14-22)28(38-37-24)25-4-2-21(33)15-34-25/h2-6,14-16,19H,7-13,17-18H2,1H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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-(5-fluoro-2-pyridinyl)-1H-indazol-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 638.73 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 154968072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).