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

C28H26F3N5O5S — CID 59415845

IUPAC6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCOCC2)cn1
InChIInChI=1S/C28H26F3N5O5S/c1-2-32-27(40)35-23-10-17(25-34-22(14-42-25)28(29,30)31)19(11-33-23)16-3-4-21-18(9-16)24(37)20(26(38)39)13-36(21)12-15-5-7-41-8-6-15/h3-4,9-11,13-15H,2,5-8,12H2,1H3,(H,38,39)(H2,32,33,35,40)
InChIKeyKZLDSQOHKYMSRR-UHFFFAOYSA-N
MW601.61 g/mol
LogP5.47
Rot. Bonds7

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

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 59415845) has the molecular formula C28H26F3N5O5S and a molecular weight of 601.61 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID59415845
Molecular FormulaC28H26F3N5O5S
Molecular Weight601.61 g/mol
Exact Mass601.16
IUPAC Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCOCC2)cn1
InChIInChI=1S/C28H26F3N5O5S/c1-2-32-27(40)35-23-10-17(25-34-22(14-42-25)28(29,30)31)19(11-33-23)16-3-4-21-18(9-16)24(37)20(26(38)39)13-36(21)12-15-5-7-41-8-6-15/h3-4,9-11,13-15H,2,5-8,12H2,1H3,(H,38,39)(H2,32,33,35,40)
InChIKeyKZLDSQOHKYMSRR-UHFFFAOYSA-N
XLogP5.47
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 55.47
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-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid (CID 59415845) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CC2CCOCC2)cn1.
What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KZLDSQOHKYMSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O5S/c1-2-32-27(40)35-23-10-17(25-34-22(14-42-25)28(29,30)31)19(11-33-23)16-3-4-21-18(9-16)24(37)20(26(38)39)13-36(21)12-15-5-7-41-8-6-15/h3-4,9-11,13-15H,2,5-8,12H2,1H3,(H,38,39)(H2,32,33,35,40).
What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid?
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 601.61 g/mol, XLogP of 5.47, 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-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59415845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).