5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine

C24H21F2N3O — CID 46204347

IUPAC5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3ccccc3)N=C(N)c3ncccc32)cc(C2CC2)c1OC(F)F
InChIInChI=1S/C24H21F2N3O/c1-14-12-17(13-18(15-9-10-15)21(14)30-23(25)26)24(16-6-3-2-4-7-16)19-8-5-11-28-20(19)22(27)29-24/h2-8,11-13,15,23H,9-10H2,1H3,(H2,27,29)
InChIKeyPEAIQNWIRVZNTK-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.88
Rot. Bonds5

About 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine

5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine (PubChem CID 46204347) has the molecular formula C24H21F2N3O and a molecular weight of 405.45 g/mol. Its IUPAC name is 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine
PubChem CID46204347
Molecular FormulaC24H21F2N3O
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3ccccc3)N=C(N)c3ncccc32)cc(C2CC2)c1OC(F)F
InChIInChI=1S/C24H21F2N3O/c1-14-12-17(13-18(15-9-10-15)21(14)30-23(25)26)24(16-6-3-2-4-7-16)19-8-5-11-28-20(19)22(27)29-24/h2-8,11-13,15,23H,9-10H2,1H3,(H2,27,29)
InChIKeyPEAIQNWIRVZNTK-UHFFFAOYSA-N
XLogP4.88
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine (CID 46204347) is 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine is Cc1cc(C2(c3ccccc3)N=C(N)c3ncccc32)cc(C2CC2)c1OC(F)F.
What is the InChIKey of 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is PEAIQNWIRVZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O/c1-14-12-17(13-18(15-9-10-15)21(14)30-23(25)26)24(16-6-3-2-4-7-16)19-8-5-11-28-20(19)22(27)29-24/h2-8,11-13,15,23H,9-10H2,1H3,(H2,27,29).
What are the key properties of 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine?
5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 405.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclopropyl-4-(difluoromethoxy)-5-methylphenyl]-5-phenylpyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 46204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).