4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one

C24H23F2N5O2 — CID 139349634

IUPAC4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(C3CC3)n1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C24H23F2N5O2/c1-14-8-18-19(20(28-14)15-6-7-15)10-31(21(18)32)17-5-3-4-16(9-17)23(11-33-12-23)24(25,26)22-29-27-13-30(22)2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyPPFJEVDEOUETDL-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.62
Rot. Bonds5

About 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 139349634) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID139349634
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(C3CC3)n1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C24H23F2N5O2/c1-14-8-18-19(20(28-14)15-6-7-15)10-31(21(18)32)17-5-3-4-16(9-17)23(11-33-12-23)24(25,26)22-29-27-13-30(22)2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyPPFJEVDEOUETDL-UHFFFAOYSA-N
XLogP3.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 139349634) is 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1cc2c(c(C3CC3)n1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O.
What is the InChIKey of 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is PPFJEVDEOUETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-14-8-18-19(20(28-14)15-6-7-15)10-31(21(18)32)17-5-3-4-16(9-17)23(11-33-12-23)24(25,26)22-29-27-13-30(22)2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 451.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 139349634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).