6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid

C29H29F3N6O4S — CID 59415856

IUPAC6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCCN(C)C2)cn1
InChIInChI=1S/C29H29F3N6O4S/c1-3-33-28(42)36-24-10-18(26-35-23(15-43-26)29(30,31)32)20(11-34-24)17-6-7-22-19(9-17)25(39)21(27(40)41)14-38(22)13-16-5-4-8-37(2)12-16/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,40,41)(H2,33,34,36,42)
InChIKeyGMWRNHSFQKDUEV-UHFFFAOYSA-N
MW614.65 g/mol
LogP5.39
Rot. Bonds7

About 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59415856) has the molecular formula C29H29F3N6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID59415856
Molecular FormulaC29H29F3N6O4S
Molecular Weight614.65 g/mol
Exact Mass614.19
IUPAC Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCCN(C)C2)cn1
InChIInChI=1S/C29H29F3N6O4S/c1-3-33-28(42)36-24-10-18(26-35-23(15-43-26)29(30,31)32)20(11-34-24)17-6-7-22-19(9-17)25(39)21(27(40)41)14-38(22)13-16-5-4-8-37(2)12-16/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,40,41)(H2,33,34,36,42)
InChIKeyGMWRNHSFQKDUEV-UHFFFAOYSA-N
XLogP5.39
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 59415856) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCCN(C)C2)cn1.
What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GMWRNHSFQKDUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4S/c1-3-33-28(42)36-24-10-18(26-35-23(15-43-26)29(30,31)32)20(11-34-24)17-6-7-22-19(9-17)25(39)21(27(40)41)14-38(22)13-16-5-4-8-37(2)12-16/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,40,41)(H2,33,34,36,42).
What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 614.65 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-methylpiperidin-3-yl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59415856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).