2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C33H33F2N5O4 — CID 118348193

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5[C@@H](C)COC[C@@H]5C)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C33H33F2N5O4/c1-19-17-44-18-20(2)40(19)22-9-11-30(36-14-22)38-27-13-26(31-24(34)6-5-7-25(31)35)37-28-16-39(33(41)32(27)28)15-21-8-10-23(42-3)12-29(21)43-4/h5-14,19-20H,15-18H2,1-4H3,(H,36,37,38)/t19-,20-/m0/s1
InChIKeyQZMFYZKSQKWTBB-PMACEKPBSA-N
MW601.65 g/mol
LogP5.95
Rot. Bonds8

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348193) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID118348193
Molecular FormulaC33H33F2N5O4
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5[C@@H](C)COC[C@@H]5C)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C33H33F2N5O4/c1-19-17-44-18-20(2)40(19)22-9-11-30(36-14-22)38-27-13-26(31-24(34)6-5-7-25(31)35)37-28-16-39(33(41)32(27)28)15-21-8-10-23(42-3)12-29(21)43-4/h5-14,19-20H,15-18H2,1-4H3,(H,36,37,38)/t19-,20-/m0/s1
InChIKeyQZMFYZKSQKWTBB-PMACEKPBSA-N
XLogP5.95
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348193) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5[C@@H](C)COC[C@@H]5C)cn4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QZMFYZKSQKWTBB-PMACEKPBSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-19-17-44-18-20(2)40(19)22-9-11-30(36-14-22)38-27-13-26(31-24(34)6-5-7-25(31)35)37-28-16-39(33(41)32(27)28)15-21-8-10-23(42-3)12-29(21)43-4/h5-14,19-20H,15-18H2,1-4H3,(H,36,37,38)/t19-,20-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 601.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).