4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile

C31H30FN7O2S — CID 176630701

IUPAC4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ncc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)CCC2
InChIInChI=1S/C31H30FN7O2S/c1-30(2,41)28(40)39-16-31(17-39)14-38(15-31)20-11-22-26(21-5-4-6-23(21)35-27(22)34-13-20)37(3)29-36-25(24(12-33)42-29)18-7-9-19(32)10-8-18/h7-11,13,41H,4-6,14-17H2,1-3H3
InChIKeyAOKFDMQHQNZHPY-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.44
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile

4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 176630701) has the molecular formula C31H30FN7O2S and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID176630701
Molecular FormulaC31H30FN7O2S
Molecular Weight583.69 g/mol
Exact Mass583.22
IUPAC Name4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ncc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)CCC2
InChIInChI=1S/C31H30FN7O2S/c1-30(2,41)28(40)39-16-31(17-39)14-38(15-31)20-11-22-26(21-5-4-6-23(21)35-27(22)34-13-20)37(3)29-36-25(24(12-33)42-29)18-7-9-19(32)10-8-18/h7-11,13,41H,4-6,14-17H2,1-3H3
InChIKeyAOKFDMQHQNZHPY-UHFFFAOYSA-N
XLogP4.44
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 176630701) is 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ncc(N4CC5(CN(C(=O)C(C)(C)O)C5)C4)cc13)CCC2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is AOKFDMQHQNZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S/c1-30(2,41)28(40)39-16-31(17-39)14-38(15-31)20-11-22-26(21-5-4-6-23(21)35-27(22)34-13-20)37(3)29-36-25(24(12-33)42-29)18-7-9-19(32)10-8-18/h7-11,13,41H,4-6,14-17H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile?
4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 583.69 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).