6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid

C26H22F3N5O5S — CID 162586252

IUPAC6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2(C)C[C@H]2O)cn1
InChIInChI=1S/C26H22F3N5O5S/c1-3-30-24(39)33-20-7-13(22-32-18(11-40-22)26(27,28)29)15(9-31-20)12-4-5-17-14(6-12)21(36)16(23(37)38)10-34(17)25(2)8-19(25)35/h4-7,9-11,19,35H,3,8H2,1-2H3,(H,37,38)(H2,30,31,33,39)/t19-,25?/m1/s1
InChIKeyHSKXUFCGKZZOHQ-OEPVSBQMSA-N
MW573.55 g/mol
LogP4.53
Rot. Bonds6

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

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 162586252) has the molecular formula C26H22F3N5O5S and a molecular weight of 573.55 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID162586252
Molecular FormulaC26H22F3N5O5S
Molecular Weight573.55 g/mol
Exact Mass573.13
IUPAC Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2(C)C[C@H]2O)cn1
InChIInChI=1S/C26H22F3N5O5S/c1-3-30-24(39)33-20-7-13(22-32-18(11-40-22)26(27,28)29)15(9-31-20)12-4-5-17-14(6-12)21(36)16(23(37)38)10-34(17)25(2)8-19(25)35/h4-7,9-11,19,35H,3,8H2,1-2H3,(H,37,38)(H2,30,31,33,39)/t19-,25?/m1/s1
InChIKeyHSKXUFCGKZZOHQ-OEPVSBQMSA-N
XLogP4.53
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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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-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 162586252) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-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-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2(C)C[C@H]2O)cn1.
What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HSKXUFCGKZZOHQ-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H22F3N5O5S/c1-3-30-24(39)33-20-7-13(22-32-18(11-40-22)26(27,28)29)15(9-31-20)12-4-5-17-14(6-12)21(36)16(23(37)38)10-34(17)25(2)8-19(25)35/h4-7,9-11,19,35H,3,8H2,1-2H3,(H,37,38)(H2,30,31,33,39)/t19-,25?/m1/s1.
What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid?
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 573.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 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-[(2R)-2-hydroxy-1-methylcyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162586252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).