5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide

C23H16F5N5O2 — CID 59394372

IUPAC5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F5N5O2/c1-11-6-13-18(33(11)22(34)32-12-2-3-16(24)15(7-12)23(26,27)28)4-5-19(20(13)25)35-21-14-8-29-9-17(14)30-10-31-21/h2-7,10,29H,8-9H2,1H3,(H,32,34)
InChIKeyCDJOVWSEHWDCEZ-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.51
Rot. Bonds3

About 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide

5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide (PubChem CID 59394372) has the molecular formula C23H16F5N5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide
PubChem CID59394372
Molecular FormulaC23H16F5N5O2
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC Name5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F5N5O2/c1-11-6-13-18(33(11)22(34)32-12-2-3-16(24)15(7-12)23(26,27)28)4-5-19(20(13)25)35-21-14-8-29-9-17(14)30-10-31-21/h2-7,10,29H,8-9H2,1H3,(H,32,34)
InChIKeyCDJOVWSEHWDCEZ-UHFFFAOYSA-N
XLogP5.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide?
The IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide (CID 59394372) is 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide?
The canonical SMILES for 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide is Cc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide?
The InChIKey is CDJOVWSEHWDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O2/c1-11-6-13-18(33(11)22(34)32-12-2-3-16(24)15(7-12)23(26,27)28)4-5-19(20(13)25)35-21-14-8-29-9-17(14)30-10-31-21/h2-7,10,29H,8-9H2,1H3,(H,32,34).
What are the key properties of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide?
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindole-1-carboxamide is sourced from PubChem (CID 59394372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).