(5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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

C35H42FN9O2 — CID 154702234

IUPAC(5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(C6CCC7NNC(c8ccncc8F)C7C6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C35H42FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-9-14-44(15-10-24)31(46)20-43-16-11-35(21-43)12-17-45(34(35)47)26-6-7-30-28(18-26)32(40-39-30)27-8-13-37-19-29(27)36/h2-5,8-9,13,19,22,26,28,30,32,39-40H,6-7,10-12,14-18,20-21H2,1H3/t26?,28?,30?,32?,35-/m0/s1
InChIKeyVTSJQXAMJFYDRX-XHVQTMQPSA-N
MW639.78 g/mol
LogP2.94
Rot. Bonds6

About (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 154702234) has the molecular formula C35H42FN9O2 and a molecular weight of 639.78 g/mol. Its IUPAC name is (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 CID154702234
Molecular FormulaC35H42FN9O2
Molecular Weight639.78 g/mol
Exact Mass639.34
IUPAC Name(5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(C6CCC7NNC(c8ccncc8F)C7C6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C35H42FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-9-14-44(15-10-24)31(46)20-43-16-11-35(21-43)12-17-45(34(35)47)26-6-7-30-28(18-26)32(40-39-30)27-8-13-37-19-29(27)36/h2-5,8-9,13,19,22,26,28,30,32,39-40H,6-7,10-12,14-18,20-21H2,1H3/t26?,28?,30?,32?,35-/m0/s1
InChIKeyVTSJQXAMJFYDRX-XHVQTMQPSA-N
XLogP2.94
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 154702234) is (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(C6CCC7NNC(c8ccncc8F)C7C6)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 VTSJQXAMJFYDRX-XHVQTMQPSA-N. The full InChI is InChI=1S/C35H42FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-9-14-44(15-10-24)31(46)20-43-16-11-35(21-43)12-17-45(34(35)47)26-6-7-30-28(18-26)32(40-39-30)27-8-13-37-19-29(27)36/h2-5,8-9,13,19,22,26,28,30,32,39-40H,6-7,10-12,14-18,20-21H2,1H3/t26?,28?,30?,32?,35-/m0/s1.
What are the key properties of (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 639.78 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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 154702234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).