2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H28F2N6O3S2 — CID 175681667

IUPAC2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(S(C)(=O)=O)[C@H](CO)C4)cc13)CCC2
InChIInChI=1S/C29H28F2N6O3S2/c1-35(29-34-26(25(14-32)41-29)17-6-8-18(30)9-7-17)28-21-4-3-5-24(21)33-27-22(28)12-19(13-23(27)31)36-10-11-37(42(2,39)40)20(15-36)16-38/h6-9,12-13,20,38H,3-5,10-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyPAOYVHNZJRLWAX-FQEVSTJZSA-N
MW610.71 g/mol
LogP4.21
Rot. Bonds6

About 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175681667) has the molecular formula C29H28F2N6O3S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID175681667
Molecular FormulaC29H28F2N6O3S2
Molecular Weight610.71 g/mol
Exact Mass610.16
IUPAC Name2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(S(C)(=O)=O)[C@H](CO)C4)cc13)CCC2
InChIInChI=1S/C29H28F2N6O3S2/c1-35(29-34-26(25(14-32)41-29)17-6-8-18(30)9-7-17)28-21-4-3-5-24(21)33-27-22(28)12-19(13-23(27)31)36-10-11-37(42(2,39)40)20(15-36)16-38/h6-9,12-13,20,38H,3-5,10-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyPAOYVHNZJRLWAX-FQEVSTJZSA-N
XLogP4.21
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175681667) is 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(S(C)(=O)=O)[C@H](CO)C4)cc13)CCC2.
What is the InChIKey of 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PAOYVHNZJRLWAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F2N6O3S2/c1-35(29-34-26(25(14-32)41-29)17-6-8-18(30)9-7-17)28-21-4-3-5-24(21)33-27-22(28)12-19(13-23(27)31)36-10-11-37(42(2,39)40)20(15-36)16-38/h6-9,12-13,20,38H,3-5,10-11,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 610.71 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175681667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).