[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C22H22F3N7O2 — CID 166302486

IUPAC[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C22H22F3N7O2/c1-34-15-10-16(19-29-18(30-31-19)12-5-6-12)32(11-15)20(33)13-3-2-4-14(9-13)27-21-26-8-7-17(28-21)22(23,24)25/h2-4,7-9,12,15-16H,5-6,10-11H2,1H3,(H,26,27,28)(H,29,30,31)/t15-,16+/m1/s1
InChIKeyDGKFKXOUBXEZNA-CVEARBPZSA-N
MW473.46 g/mol
LogP3.84
Rot. Bonds6

About [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 166302486) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID166302486
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C22H22F3N7O2/c1-34-15-10-16(19-29-18(30-31-19)12-5-6-12)32(11-15)20(33)13-3-2-4-14(9-13)27-21-26-8-7-17(28-21)22(23,24)25/h2-4,7-9,12,15-16H,5-6,10-11H2,1H3,(H,26,27,28)(H,29,30,31)/t15-,16+/m1/s1
InChIKeyDGKFKXOUBXEZNA-CVEARBPZSA-N
XLogP3.84
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985332
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128985237
(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 166250479
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
CID 128985153
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 128985093
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157362414
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118093062
1-methyl-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-2-one
CID 67433891
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 166302486) is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)C1.
What is the InChIKey of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is DGKFKXOUBXEZNA-CVEARBPZSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-34-15-10-16(19-29-18(30-31-19)12-5-6-12)32(11-15)20(33)13-3-2-4-14(9-13)27-21-26-8-7-17(28-21)22(23,24)25/h2-4,7-9,12,15-16H,5-6,10-11H2,1H3,(H,26,27,28)(H,29,30,31)/t15-,16+/m1/s1.
What are the key properties of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 473.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 166302486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).