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

C29H29F3N6O4S — CID 149432883

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCN(C)C2)cn1
InChIInChI=1S/C29H29F3N6O4S/c1-4-33-28(41)36-24-11-18(26-35-23(15-43-26)29(30,31)32)20(12-34-24)16-6-7-22-19(10-16)25(39)21(27(40)42-5-2)14-38(22)17-8-9-37(3)13-17/h6-7,10-12,14-15,17H,4-5,8-9,13H2,1-3H3,(H2,33,34,36,41)/t17-/m0/s1
InChIKeyNNEANUAXCMGTGP-KRWDZBQOSA-N
MW614.65 g/mol
LogP5.40
Rot. Bonds7

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 149432883) has the molecular formula C29H29F3N6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
PubChem CID149432883
Molecular FormulaC29H29F3N6O4S
Molecular Weight614.65 g/mol
Exact Mass614.19
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCN(C)C2)cn1
InChIInChI=1S/C29H29F3N6O4S/c1-4-33-28(41)36-24-11-18(26-35-23(15-43-26)29(30,31)32)20(12-34-24)16-6-7-22-19(10-16)25(39)21(27(40)42-5-2)14-38(22)17-8-9-37(3)13-17/h6-7,10-12,14-15,17H,4-5,8-9,13H2,1-3H3,(H2,33,34,36,41)/t17-/m0/s1
InChIKeyNNEANUAXCMGTGP-KRWDZBQOSA-N
XLogP5.40
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate (CID 149432883) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H]2CCN(C)C2)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is NNEANUAXCMGTGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29F3N6O4S/c1-4-33-28(41)36-24-11-18(26-35-23(15-43-26)29(30,31)32)20(12-34-24)16-6-7-22-19(10-16)25(39)21(27(40)42-5-2)14-38(22)17-8-9-37(3)13-17/h6-7,10-12,14-15,17H,4-5,8-9,13H2,1-3H3,(H2,33,34,36,41)/t17-/m0/s1.
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 614.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 149432883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).