5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C31H32FN5O2 — CID 123206560

IUPAC5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCn1nccc1-c1ccc(-c2ccc(C3=NC4(CC4)C(=O)N3CC3CCN(C(=O)C4(C)CC4)C3)c(F)c2)cc1
InChIInChI=1S/C31H32FN5O2/c1-30(11-12-30)28(38)36-16-10-20(18-36)19-37-27(34-31(13-14-31)29(37)39)24-8-7-23(17-25(24)32)21-3-5-22(6-4-21)26-9-15-33-35(26)2/h3-9,15,17,20H,10-14,16,18-19H2,1-2H3
InChIKeyCMXGOTXJGNTBLW-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.66
Rot. Bonds6

About 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 123206560) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID123206560
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCn1nccc1-c1ccc(-c2ccc(C3=NC4(CC4)C(=O)N3CC3CCN(C(=O)C4(C)CC4)C3)c(F)c2)cc1
InChIInChI=1S/C31H32FN5O2/c1-30(11-12-30)28(38)36-16-10-20(18-36)19-37-27(34-31(13-14-31)29(37)39)24-8-7-23(17-25(24)32)21-3-5-22(6-4-21)26-9-15-33-35(26)2/h3-9,15,17,20H,10-14,16,18-19H2,1-2H3
InChIKeyCMXGOTXJGNTBLW-UHFFFAOYSA-N
XLogP4.66
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one with MolForge

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Related Compounds

6-{[(3r)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-5-[4-(1-Methyl-1h-Indazol-5-Yl)phenyl]-4,6-Diazaspiro[2.4]hept-4-En-7-One
CID 117999157
3-(2,6-Diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 137198123
3-(2,6-diethylphenyl)-5-[(3R)-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 168287693
(R)-6-[[1-(Cyclopropylcarbonyl)pyrrolidin-3-yl]methyl]-5-[4'-(1-methyl-1H-pyrazol-4-yl)[1,1'-biphenyl]-4-yl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73332466
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388616
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388705
6-[[1-(Cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993608
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992579
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992981
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117993412
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 117999149
8-acetyl-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 117999184

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 123206560) is 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is Cn1nccc1-c1ccc(-c2ccc(C3=NC4(CC4)C(=O)N3CC3CCN(C(=O)C4(C)CC4)C3)c(F)c2)cc1.
What is the InChIKey of 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is CMXGOTXJGNTBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c1-30(11-12-30)28(38)36-16-10-20(18-36)19-37-27(34-31(13-14-31)29(37)39)24-8-7-23(17-25(24)32)21-3-5-22(6-4-21)26-9-15-33-35(26)2/h3-9,15,17,20H,10-14,16,18-19H2,1-2H3.
What are the key properties of 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 525.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 123206560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).