1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

C34H38F3N7O4S — CID 143904119

IUPAC1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3[C@@H]2CCCN(CCN3CCOCC3)C2)cn1
InChIInChI=1S/C34H38F3N7O4S/c1-3-38-33(47)41-30-16-24(32-40-29(20-49-32)34(35,36)37)26(17-39-30)22-6-7-28-25(15-22)31(46)27(21(2)45)19-44(28)23-5-4-8-43(18-23)10-9-42-11-13-48-14-12-42/h6-7,15-17,19-20,23H,3-5,8-14,18H2,1-2H3,(H2,38,39,41,47)/t23-/m1/s1
InChIKeyLQGNJEANEAUZDR-HSZRJFAPSA-N
MW697.78 g/mol
LogP5.52
Rot. Bonds9

About 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 143904119) has the molecular formula C34H38F3N7O4S and a molecular weight of 697.78 g/mol. Its IUPAC name is 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
PubChem CID143904119
Molecular FormulaC34H38F3N7O4S
Molecular Weight697.78 g/mol
Exact Mass697.27
IUPAC Name1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3[C@@H]2CCCN(CCN3CCOCC3)C2)cn1
InChIInChI=1S/C34H38F3N7O4S/c1-3-38-33(47)41-30-16-24(32-40-29(20-49-32)34(35,36)37)26(17-39-30)22-6-7-28-25(15-22)31(46)27(21(2)45)19-44(28)23-5-4-8-43(18-23)10-9-42-11-13-48-14-12-42/h6-7,15-17,19-20,23H,3-5,8-14,18H2,1-2H3,(H2,38,39,41,47)/t23-/m1/s1
InChIKeyLQGNJEANEAUZDR-HSZRJFAPSA-N
XLogP5.52
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 143904119) is 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(C)=O)cn3[C@@H]2CCCN(CCN3CCOCC3)C2)cn1.
What is the InChIKey of 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The InChIKey is LQGNJEANEAUZDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H38F3N7O4S/c1-3-38-33(47)41-30-16-24(32-40-29(20-49-32)34(35,36)37)26(17-39-30)22-6-7-28-25(15-22)31(46)27(21(2)45)19-44(28)23-5-4-8-43(18-23)10-9-42-11-13-48-14-12-42/h6-7,15-17,19-20,23H,3-5,8-14,18H2,1-2H3,(H2,38,39,41,47)/t23-/m1/s1.
What are the key properties of 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 697.78 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-acetyl-1-[(3R)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 143904119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).