ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

C29H30F3N5O6S — CID 59415931

IUPACethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(COC)COC)cn1
InChIInChI=1S/C29H30F3N5O6S/c1-5-33-28(40)36-24-10-18(26-35-23(15-44-26)29(30,31)32)20(11-34-24)16-7-8-22-19(9-16)25(38)21(27(39)43-6-2)12-37(22)17(13-41-3)14-42-4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H2,33,34,36,40)
InChIKeyKKFKTRZMIOHZAZ-UHFFFAOYSA-N
MW633.65 g/mol
LogP5.36
Rot. Bonds11

About ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59415931) has the molecular formula C29H30F3N5O6S and a molecular weight of 633.65 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
PubChem CID59415931
Molecular FormulaC29H30F3N5O6S
Molecular Weight633.65 g/mol
Exact Mass633.19
IUPAC Nameethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(COC)COC)cn1
InChIInChI=1S/C29H30F3N5O6S/c1-5-33-28(40)36-24-10-18(26-35-23(15-44-26)29(30,31)32)20(11-34-24)16-7-8-22-19(9-16)25(38)21(27(39)43-6-2)12-37(22)17(13-41-3)14-42-4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H2,33,34,36,40)
InChIKeyKKFKTRZMIOHZAZ-UHFFFAOYSA-N
XLogP5.36
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (CID 59415931) is ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3C(COC)COC)cn1.
What is the InChIKey of ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is KKFKTRZMIOHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O6S/c1-5-33-28(40)36-24-10-18(26-35-23(15-44-26)29(30,31)32)20(11-34-24)16-7-8-22-19(9-16)25(38)21(27(39)43-6-2)12-37(22)17(13-41-3)14-42-4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H2,33,34,36,40).
What are the key properties of ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 633.65 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).