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(5S)-2-[3-(4-fluorophenyl)-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

C33H32FN9O2S — CID 154968145

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5S)-2-[3-(4-fluorophenyl)-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)cc8)c7c6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C33H32FN9O2S/c1-40-20-36-30(39-40)27-17-35-31(46-27)22-8-12-42(13-9-22)28(44)18-41-14-10-33(19-41)11-15-43(32(33)45)24-6-7-26-25(16-24)29(38-37-26)21-2-4-23(34)5-3-21/h2-8,16-17,20H,9-15,18-19H2,1H3,(H,37,38)/t33-/m0/s1
InChIKeyWHBMYCSGVRHONV-XIFFEERXSA-N
MW637.75 g/mol
LogP4.37
Rot. Bonds6

About (5S)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 154968145) has the molecular formula C33H32FN9O2S and a molecular weight of 637.75 g/mol. Its IUPAC name is (5S)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID154968145
Molecular FormulaC33H32FN9O2S
Molecular Weight637.75 g/mol
Exact Mass637.24
IUPAC Name(5S)-2-[3-(4-fluorophenyl)-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)cc8)c7c6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C33H32FN9O2S/c1-40-20-36-30(39-40)27-17-35-31(46-27)22-8-12-42(13-9-22)28(44)18-41-14-10-33(19-41)11-15-43(32(33)45)24-6-7-26-25(16-24)29(38-37-26)21-2-4-23(34)5-3-21/h2-8,16-17,20H,9-15,18-19H2,1H3,(H,37,38)/t33-/m0/s1
InChIKeyWHBMYCSGVRHONV-XIFFEERXSA-N
XLogP4.37
TPSA116.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 154968145) is (5S)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc8)c7c6)C5=O)C4)CC3)s2)n1.
What is the InChIKey of (5S)-2-[3-(4-fluorophenyl)-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 WHBMYCSGVRHONV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32FN9O2S/c1-40-20-36-30(39-40)27-17-35-31(46-27)22-8-12-42(13-9-22)28(44)18-41-14-10-33(19-41)11-15-43(32(33)45)24-6-7-26-25(16-24)29(38-37-26)21-2-4-23(34)5-3-21/h2-8,16-17,20H,9-15,18-19H2,1H3,(H,37,38)/t33-/m0/s1.
What are the key properties of (5S)-2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 637.75 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(4-fluorophenyl)-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 154968145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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