ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate

C35H36F3N7O4S — CID 59416027

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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]2CCCN(Cc3cccn3C)C2)cn1
InChIInChI=1S/C35H36F3N7O4S/c1-4-39-34(48)42-30-15-24(32-41-29(20-50-32)35(36,37)38)26(16-40-30)21-10-11-28-25(14-21)31(46)27(33(47)49-5-2)19-45(28)23-9-7-13-44(18-23)17-22-8-6-12-43(22)3/h6,8,10-12,14-16,19-20,23H,4-5,7,9,13,17-18H2,1-3H3,(H2,39,40,42,48)/t23-/m1/s1
InChIKeyHPDAQPHENPUJKU-HSZRJFAPSA-N
MW707.78 g/mol
LogP6.70
Rot. Bonds9

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 59416027) has the molecular formula C35H36F3N7O4S and a molecular weight of 707.78 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate
PubChem CID59416027
Molecular FormulaC35H36F3N7O4S
Molecular Weight707.78 g/mol
Exact Mass707.25
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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]2CCCN(Cc3cccn3C)C2)cn1
InChIInChI=1S/C35H36F3N7O4S/c1-4-39-34(48)42-30-15-24(32-41-29(20-50-32)35(36,37)38)26(16-40-30)21-10-11-28-25(14-21)31(46)27(33(47)49-5-2)19-45(28)23-9-7-13-44(18-23)17-22-8-6-12-43(22)3/h6,8,10-12,14-16,19-20,23H,4-5,7,9,13,17-18H2,1-3H3,(H2,39,40,42,48)/t23-/m1/s1
InChIKeyHPDAQPHENPUJKU-HSZRJFAPSA-N
XLogP6.70
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate (CID 59416027) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-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]2CCCN(Cc3cccn3C)C2)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is HPDAQPHENPUJKU-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H36F3N7O4S/c1-4-39-34(48)42-30-15-24(32-41-29(20-50-32)35(36,37)38)26(16-40-30)21-10-11-28-25(14-21)31(46)27(33(47)49-5-2)19-45(28)23-9-7-13-44(18-23)17-22-8-6-12-43(22)3/h6,8,10-12,14-16,19-20,23H,4-5,7,9,13,17-18H2,1-3H3,(H2,39,40,42,48)/t23-/m1/s1.
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 707.78 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).