3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H28F3N5O3 — CID 155242132

IUPAC3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCO[C@H](COc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2CC(F)F)C(=O)NCC3)C1
InChIInChI=1S/C26H28F3N5O3/c1-34-9-10-36-15(13-34)14-37-21-12-30-7-5-16(21)24-25(23-20(33-24)6-8-31-26(23)35)32-19-4-2-3-18(27)17(19)11-22(28)29/h2-5,7,12,15,22,32-33H,6,8-11,13-14H2,1H3,(H,31,35)/t15-/m0/s1
InChIKeyRQKGBBNGUNEQLA-HNNXBMFYSA-N
MW515.54 g/mol
LogP3.76
Rot. Bonds8

About 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155242132) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID155242132
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCO[C@H](COc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2CC(F)F)C(=O)NCC3)C1
InChIInChI=1S/C26H28F3N5O3/c1-34-9-10-36-15(13-34)14-37-21-12-30-7-5-16(21)24-25(23-20(33-24)6-8-31-26(23)35)32-19-4-2-3-18(27)17(19)11-22(28)29/h2-5,7,12,15,22,32-33H,6,8-11,13-14H2,1H3,(H,31,35)/t15-/m0/s1
InChIKeyRQKGBBNGUNEQLA-HNNXBMFYSA-N
XLogP3.76
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155242132) is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CN1CCO[C@H](COc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2CC(F)F)C(=O)NCC3)C1.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is RQKGBBNGUNEQLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-34-9-10-36-15(13-34)14-37-21-12-30-7-5-16(21)24-25(23-20(33-24)6-8-31-26(23)35)32-19-4-2-3-18(27)17(19)11-22(28)29/h2-5,7,12,15,22,32-33H,6,8-11,13-14H2,1H3,(H,31,35)/t15-/m0/s1.
What are the key properties of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 515.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155242132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).