2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C22H18Cl2F3N5O2S — CID 149103732

IUPAC2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CCC(=O)c2ncnc(N3CCCC3)c2Cl)s1
InChIInChI=1S/C22H18Cl2F3N5O2S/c23-14-4-3-12(9-13(14)22(25,26)27)31-21(34)16-10-28-17(35-16)6-5-15(33)19-18(24)20(30-11-29-19)32-7-1-2-8-32/h3-4,9-11H,1-2,5-8H2,(H,31,34)
InChIKeyQVFUMKCWXPYUMZ-UHFFFAOYSA-N
MW544.39 g/mol
LogP5.93
Rot. Bonds7

About 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 149103732) has the molecular formula C22H18Cl2F3N5O2S and a molecular weight of 544.39 g/mol. Its IUPAC name is 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID149103732
Molecular FormulaC22H18Cl2F3N5O2S
Molecular Weight544.39 g/mol
Exact Mass543.05
IUPAC Name2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CCC(=O)c2ncnc(N3CCCC3)c2Cl)s1
InChIInChI=1S/C22H18Cl2F3N5O2S/c23-14-4-3-12(9-13(14)22(25,26)27)31-21(34)16-10-28-17(35-16)6-5-15(33)19-18(24)20(30-11-29-19)32-7-1-2-8-32/h3-4,9-11H,1-2,5-8H2,(H,31,34)
InChIKeyQVFUMKCWXPYUMZ-UHFFFAOYSA-N
XLogP5.93
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(5-chloro-6-piperidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 147811546
2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 25159347
2-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148690297
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153147767
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 149103732) is 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CCC(=O)c2ncnc(N3CCCC3)c2Cl)s1.
What is the InChIKey of 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QVFUMKCWXPYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O2S/c23-14-4-3-12(9-13(14)22(25,26)27)31-21(34)16-10-28-17(35-16)6-5-15(33)19-18(24)20(30-11-29-19)32-7-1-2-8-32/h3-4,9-11H,1-2,5-8H2,(H,31,34).
What are the key properties of 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.39 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 149103732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).