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

C27H31FN4O4 — CID 155714561

IUPAC2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCCc1c(F)cccc1Nc1c(-c2ccncc2OC[C@H]2COC(C)(C)CO2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H31FN4O4/c1-4-17-19(28)6-5-7-20(17)31-25-23-21(9-11-30-26(23)33)32-24(25)18-8-10-29-12-22(18)34-13-16-14-36-27(2,3)15-35-16/h5-8,10,12,16,31-32H,4,9,11,13-15H2,1-3H3,(H,30,33)/t16-/m0/s1
InChIKeyNKJYGCOXJCWQJL-INIZCTEOSA-N
MW494.57 g/mol
LogP4.38
Rot. Bonds7

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

2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155714561) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID155714561
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCCc1c(F)cccc1Nc1c(-c2ccncc2OC[C@H]2COC(C)(C)CO2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C27H31FN4O4/c1-4-17-19(28)6-5-7-20(17)31-25-23-21(9-11-30-26(23)33)32-24(25)18-8-10-29-12-22(18)34-13-16-14-36-27(2,3)15-35-16/h5-8,10,12,16,31-32H,4,9,11,13-15H2,1-3H3,(H,30,33)/t16-/m0/s1
InChIKeyNKJYGCOXJCWQJL-INIZCTEOSA-N
XLogP4.38
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-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 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155714561) is 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CCc1c(F)cccc1Nc1c(-c2ccncc2OC[C@H]2COC(C)(C)CO2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NKJYGCOXJCWQJL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-4-17-19(28)6-5-7-20(17)31-25-23-21(9-11-30-26(23)33)32-24(25)18-8-10-29-12-22(18)34-13-16-14-36-27(2,3)15-35-16/h5-8,10,12,16,31-32H,4,9,11,13-15H2,1-3H3,(H,30,33)/t16-/m0/s1.
What are the key properties of 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 494.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(2-ethyl-3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155714561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).