pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone

C19H17F3N6O — CID 72703652

IUPACpyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1)N1CCCC1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)16-6-7-23-18(26-16)25-13-4-3-5-14(10-13)28-11-15(24-12-28)17(29)27-8-1-2-9-27/h3-7,10-12H,1-2,8-9H2,(H,23,25,26)
InChIKeyHVJMFGCCBXYEIW-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.66
Rot. Bonds4

About pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone

pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone (PubChem CID 72703652) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone
PubChem CID72703652
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Namepyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1)N1CCCC1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)16-6-7-23-18(26-16)25-13-4-3-5-14(10-13)28-11-15(24-12-28)17(29)27-8-1-2-9-27/h3-7,10-12H,1-2,8-9H2,(H,23,25,26)
InChIKeyHVJMFGCCBXYEIW-UHFFFAOYSA-N
XLogP3.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methanone
CID 100816160
(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 166250479
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
[1-(4-fluorophenyl)imidazol-4-yl]-piperidin-1-ylmethanone
CID 100816296
pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109297787
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
CID 118092745
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 107793354
[4-(3-fluoroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203769

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone (CID 72703652) is pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone is O=C(c1cn(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone?
The InChIKey is HVJMFGCCBXYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c20-19(21,22)16-6-7-23-18(26-16)25-13-4-3-5-14(10-13)28-11-15(24-12-28)17(29)27-8-1-2-9-27/h3-7,10-12H,1-2,8-9H2,(H,23,25,26).
What are the key properties of pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone?
pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone has a molecular weight of 402.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone is sourced from PubChem (CID 72703652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).