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

C23H17F4N5O2 — CID 59394273

IUPAC5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F4N5O2/c1-12-7-15-18(32(12)22(33)31-14-4-2-3-13(8-14)23(25,26)27)5-6-19(20(15)24)34-21-16-9-28-10-17(16)29-11-30-21/h2-8,11,28H,9-10H2,1H3,(H,31,33)
InChIKeyBUOZMGFEZGZTAT-UHFFFAOYSA-N
MW471.41 g/mol
LogP5.37
Rot. Bonds3

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

5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394273) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394273
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F4N5O2/c1-12-7-15-18(32(12)22(33)31-14-4-2-3-13(8-14)23(25,26)27)5-6-19(20(15)24)34-21-16-9-28-10-17(16)29-11-30-21/h2-8,11,28H,9-10H2,1H3,(H,31,33)
InChIKeyBUOZMGFEZGZTAT-UHFFFAOYSA-N
XLogP5.37
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.37
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-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394273) is 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is Cc1cc2c(F)c(Oc3ncnc4c3CNC4)ccc2n1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is BUOZMGFEZGZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c1-12-7-15-18(32(12)22(33)31-14-4-2-3-13(8-14)23(25,26)27)5-6-19(20(15)24)34-21-16-9-28-10-17(16)29-11-30-21/h2-8,11,28H,9-10H2,1H3,(H,31,33).
What are the key properties of 5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 471.41 g/mol, XLogP of 5.37, 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-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).