6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one

C25H26F2N4O2 — CID 166123217

IUPAC6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCN1CC2C(c3ccc(F)cc3F)=NC([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)=CC2C1=O
InChIInChI=1S/C25H26F2N4O2/c1-30-13-20-19(25(30)32)10-22(29-24(20)18-5-2-16(26)9-21(18)27)14-6-7-33-23(8-14)15-11-28-31(12-15)17-3-4-17/h2,5,9-12,14,17,19-20,23H,3-4,6-8,13H2,1H3/t14-,19?,20?,23+/m0/s1
InChIKeyTUWAFLSXXGWYLW-XRUXZIJBSA-N
MW452.51 g/mol
LogP4.06
Rot. Bonds4

About 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one

6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166123217) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID166123217
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCN1CC2C(c3ccc(F)cc3F)=NC([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)=CC2C1=O
InChIInChI=1S/C25H26F2N4O2/c1-30-13-20-19(25(30)32)10-22(29-24(20)18-5-2-16(26)9-21(18)27)14-6-7-33-23(8-14)15-11-28-31(12-15)17-3-4-17/h2,5,9-12,14,17,19-20,23H,3-4,6-8,13H2,1H3/t14-,19?,20?,23+/m0/s1
InChIKeyTUWAFLSXXGWYLW-XRUXZIJBSA-N
XLogP4.06
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one (CID 166123217) is 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one is CN1CC2C(c3ccc(F)cc3F)=NC([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)=CC2C1=O.
What is the InChIKey of 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is TUWAFLSXXGWYLW-XRUXZIJBSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-30-13-20-19(25(30)32)10-22(29-24(20)18-5-2-16(26)9-21(18)27)14-6-7-33-23(8-14)15-11-28-31(12-15)17-3-4-17/h2,5,9-12,14,17,19-20,23H,3-4,6-8,13H2,1H3/t14-,19?,20?,23+/m0/s1.
What are the key properties of 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one?
6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 452.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-2-methyl-3a,7a-dihydro-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166123217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).