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

C19H19F3N6O2 — CID 44562996

IUPAC5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1
InChIInChI=1S/C19H19F3N6O2/c20-19(21,22)12-9-24-18(25-11-4-5-13-10(7-11)8-15(29)26-13)28-16(12)27-14-3-1-2-6-23-17(14)30/h4-5,7,9,14H,1-3,6,8H2,(H,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1
InChIKeyOEVBGOMMLVZIHM-CQSZACIVSA-N
MW420.40 g/mol
LogP2.81
Rot. Bonds4

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

5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 44562996) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID44562996
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1
InChIInChI=1S/C19H19F3N6O2/c20-19(21,22)12-9-24-18(25-11-4-5-13-10(7-11)8-15(29)26-13)28-16(12)27-14-3-1-2-6-23-17(14)30/h4-5,7,9,14H,1-3,6,8H2,(H,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1
InChIKeyOEVBGOMMLVZIHM-CQSZACIVSA-N
XLogP2.81
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 44562996) is 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1.
What is the InChIKey of 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is OEVBGOMMLVZIHM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c20-19(21,22)12-9-24-18(25-11-4-5-13-10(7-11)8-15(29)26-13)28-16(12)27-14-3-1-2-6-23-17(14)30/h4-5,7,9,14H,1-3,6,8H2,(H,23,30)(H,26,29)(H2,24,25,27,28)/t14-/m1/s1.
What are the key properties of 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 420.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(3R)-2-oxoazepan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 44562996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).