4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile

C31H28FN7O3S — CID 175681673

IUPAC4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)nc13)CCO2
InChIInChI=1S/C31H28FN7O3S/c1-37(30-36-25(23(12-33)43-30)18-2-4-20(32)5-3-18)27-26-21(34-22-9-11-42-28(22)27)6-7-24(35-26)38-14-31(15-38)16-39(17-31)29(40)19-8-10-41-13-19/h2-7,19H,8-11,13-17H2,1H3/t19-/m0/s1
InChIKeyZNOABYBRWPZPRH-IBGZPJMESA-N
MW597.68 g/mol
LogP4.15
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile

4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 175681673) has the molecular formula C31H28FN7O3S and a molecular weight of 597.68 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID175681673
Molecular FormulaC31H28FN7O3S
Molecular Weight597.68 g/mol
Exact Mass597.20
IUPAC Name4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)nc13)CCO2
InChIInChI=1S/C31H28FN7O3S/c1-37(30-36-25(23(12-33)43-30)18-2-4-20(32)5-3-18)27-26-21(34-22-9-11-42-28(22)27)6-7-24(35-26)38-14-31(15-38)16-39(17-31)29(40)19-8-10-41-13-19/h2-7,19H,8-11,13-17H2,1H3/t19-/m0/s1
InChIKeyZNOABYBRWPZPRH-IBGZPJMESA-N
XLogP4.15
TPSA107.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile (CID 175681673) is 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CC5(CN(C(=O)[C@H]6CCOC6)C5)C4)nc13)CCO2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is ZNOABYBRWPZPRH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H28FN7O3S/c1-37(30-36-25(23(12-33)43-30)18-2-4-20(32)5-3-18)27-26-21(34-22-9-11-42-28(22)27)6-7-24(35-26)38-14-31(15-38)16-39(17-31)29(40)19-8-10-41-13-19/h2-7,19H,8-11,13-17H2,1H3/t19-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile?
4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 597.68 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175681673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).