N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C21H15F2N5O2 — CID 129044908

IUPACN-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIInChI=1S/C21H15F2N5O2/c22-16-3-1-13(8-17(16)23)27-21(29)28-6-5-12-7-14(2-4-19(12)28)30-20-15-9-24-10-18(15)25-11-26-20/h1-8,11,24H,9-10H2,(H,27,29)
InChIKeyWTMGYUAYNNBQDW-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.19
Rot. Bonds3

About N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 129044908) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID129044908
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC NameN-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIInChI=1S/C21H15F2N5O2/c22-16-3-1-13(8-17(16)23)27-21(29)28-6-5-12-7-14(2-4-19(12)28)30-20-15-9-24-10-18(15)25-11-26-20/h1-8,11,24H,9-10H2,(H,27,29)
InChIKeyWTMGYUAYNNBQDW-UHFFFAOYSA-N
XLogP4.19
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394335
N-(5-cyclohexyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394511
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394670
N-(1,5-dimethyl-2H-pyridin-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 129045344
5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394589
5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
CID 59394140
N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394545
5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
CID 59394725
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[(7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxamide
CID 59394742
5-[(6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)oxy]-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394438

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 129044908) is N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is O=C(Nc1ccc(F)c(F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is WTMGYUAYNNBQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c22-16-3-1-13(8-17(16)23)27-21(29)28-6-5-12-7-14(2-4-19(12)28)30-20-15-9-24-10-18(15)25-11-26-20/h1-8,11,24H,9-10H2,(H,27,29).
What are the key properties of N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 129044908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).