5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C16H9F6N5O2 — CID 142685603

IUPAC5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4(F)C(=O)C4(F)F)n3)ccc2N1
InChIInChI=1S/C16H9F6N5O2/c17-14(18)12(29)15(14,19)27-11-8(16(20,21)22)5-23-13(26-11)24-7-1-2-9-6(3-7)4-10(28)25-9/h1-3,5H,4H2,(H,25,28)(H2,23,24,26,27)
InChIKeyQRZUUXLMPOHRLR-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.03
Rot. Bonds4

About 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 142685603) has the molecular formula C16H9F6N5O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID142685603
Molecular FormulaC16H9F6N5O2
Molecular Weight417.27 g/mol
Exact Mass417.07
IUPAC Name5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4(F)C(=O)C4(F)F)n3)ccc2N1
InChIInChI=1S/C16H9F6N5O2/c17-14(18)12(29)15(14,19)27-11-8(16(20,21)22)5-23-13(26-11)24-7-1-2-9-6(3-7)4-10(28)25-9/h1-3,5H,4H2,(H,25,28)(H2,23,24,26,27)
InChIKeyQRZUUXLMPOHRLR-UHFFFAOYSA-N
XLogP3.03
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 11697374
5-[[4-(oxolan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68532176
5-[[4-[2-(2-hydroxyphenyl)ethylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 90867504
5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
CID 161242905
5-[[4-[[2-(methylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 159617040
1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
CID 141256901
N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
CID 172818265
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
6-[[4-(1H-1,2,4-triazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905975
N-methyl-N-[3-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243
6-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118906125

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 142685603) is 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NC4(F)C(=O)C4(F)F)n3)ccc2N1.
What is the InChIKey of 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is QRZUUXLMPOHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N5O2/c17-14(18)12(29)15(14,19)27-11-8(16(20,21)22)5-23-13(26-11)24-7-1-2-9-6(3-7)4-10(28)25-9/h1-3,5H,4H2,(H,25,28)(H2,23,24,26,27).
What are the key properties of 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 417.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 142685603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).