3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C29H32FN5O2 — CID 129173121

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4c(c3)CNN4)cc2F)C1
InChIInChI=1S/C29H32FN5O2/c30-24-14-21(20-6-8-25-22(13-20)15-31-33-25)5-7-23(24)26-32-29(10-1-2-11-29)28(37)35(26)17-18-9-12-34(16-18)27(36)19-3-4-19/h5-8,13-14,18-19,31,33H,1-4,9-12,15-17H2/t18-/m1/s1
InChIKeyGQXQUOPLDQZJSL-GOSISDBHSA-N
MW501.61 g/mol
LogP4.08
Rot. Bonds5

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 129173121) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID129173121
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4c(c3)CNN4)cc2F)C1
InChIInChI=1S/C29H32FN5O2/c30-24-14-21(20-6-8-25-22(13-20)15-31-33-25)5-7-23(24)26-32-29(10-1-2-11-29)28(37)35(26)17-18-9-12-34(16-18)27(36)19-3-4-19/h5-8,13-14,18-19,31,33H,1-4,9-12,15-17H2/t18-/m1/s1
InChIKeyGQXQUOPLDQZJSL-GOSISDBHSA-N
XLogP4.08
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 129173121) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one is O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4c(c3)CNN4)cc2F)C1.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is GQXQUOPLDQZJSL-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32FN5O2/c30-24-14-21(20-6-8-25-22(13-20)15-31-33-25)5-7-23(24)26-32-29(10-1-2-11-29)28(37)35(26)17-18-9-12-34(16-18)27(36)19-3-4-19/h5-8,13-14,18-19,31,33H,1-4,9-12,15-17H2/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 129173121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).