5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C23H22F3N5O2 — CID 59596402

IUPAC5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(C)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H22F3N5O2/c1-14(2)29-20-12-21(28-13-27-20)33-18-6-7-19-15(10-18)8-9-31(19)22(32)30-17-5-3-4-16(11-17)23(24,25)26/h3-7,10-14H,8-9H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyMUGSFMQMPMUEMT-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.70
Rot. Bonds5

About 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596402) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596402
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(C)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C23H22F3N5O2/c1-14(2)29-20-12-21(28-13-27-20)33-18-6-7-19-15(10-18)8-9-31(19)22(32)30-17-5-3-4-16(11-17)23(24,25)26/h3-7,10-14H,8-9H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyMUGSFMQMPMUEMT-UHFFFAOYSA-N
XLogP5.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596402) is 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CC(C)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is MUGSFMQMPMUEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14(2)29-20-12-21(28-13-27-20)33-18-6-7-19-15(10-18)8-9-31(19)22(32)30-17-5-3-4-16(11-17)23(24,25)26/h3-7,10-14H,8-9H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(propan-2-ylamino)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).