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

C32H30F2N6O2S — CID 170181717

IUPAC2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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(C(=O)[C@H]5CCOC5)CC4)cc13)CCC2
InChIInChI=1S/C32H30F2N6O2S/c1-38(32-37-28(27(17-35)43-32)19-5-7-21(33)8-6-19)30-23-3-2-4-26(23)36-29-24(30)15-22(16-25(29)34)39-10-12-40(13-11-39)31(41)20-9-14-42-18-20/h5-8,15-16,20H,2-4,9-14,18H2,1H3/t20-/m0/s1
InChIKeyDERBTSVRPPPCHE-FQEVSTJZSA-N
MW600.70 g/mol
LogP5.45
Rot. Bonds5

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

2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181717) has the molecular formula C32H30F2N6O2S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID170181717
Molecular FormulaC32H30F2N6O2S
Molecular Weight600.70 g/mol
Exact Mass600.21
IUPAC Name2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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(C(=O)[C@H]5CCOC5)CC4)cc13)CCC2
InChIInChI=1S/C32H30F2N6O2S/c1-38(32-37-28(27(17-35)43-32)19-5-7-21(33)8-6-19)30-23-3-2-4-26(23)36-29-24(30)15-22(16-25(29)34)39-10-12-40(13-11-39)31(41)20-9-14-42-18-20/h5-8,15-16,20H,2-4,9-14,18H2,1H3/t20-/m0/s1
InChIKeyDERBTSVRPPPCHE-FQEVSTJZSA-N
XLogP5.45
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181717) is 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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-[4-[(3S)-oxolane-3-carbonyl]piperazin-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-[4-[(3S)-oxolane-3-carbonyl]piperazin-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(C(=O)[C@H]5CCOC5)CC4)cc13)CCC2.
What is the InChIKey of 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is DERBTSVRPPPCHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H30F2N6O2S/c1-38(32-37-28(27(17-35)43-32)19-5-7-21(33)8-6-19)30-23-3-2-4-26(23)36-29-24(30)15-22(16-25(29)34)39-10-12-40(13-11-39)31(41)20-9-14-42-18-20/h5-8,15-16,20H,2-4,9-14,18H2,1H3/t20-/m0/s1.
What are the key properties of 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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 600.70 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-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 170181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).