3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H22ClFN4O4 — CID 155714462

About 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155714462) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 155714462
• Molecular Formula: C23H22ClFN4O4
• Molecular Weight: 472.90 g/mol
• Exact Mass: 472.13
• IUPAC Name: 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cc(F)cc1Nc1c(-c2ccncc2OC[C@@H]2CCO2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C23H22ClFN4O4/c1-31-22-15(24)8-12(25)9-17(22)29-21-19-16(3-6-27-23(19)30)28-20(21)14-2-5-26-10-18(14)33-11-13-4-7-32-13/h2,5,8-10,13,28-29H,3-4,6-7,11H2,1H3,(H,27,30)/t13-/m0/s1
• InChIKey: FLRRWFWNBSISCE-ZDUSSCGKSA-N
• XLogP: 4.07
• TPSA: 97.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.90
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155714462) is 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cc(F)cc1Nc1c(-c2ccncc2OC[C@@H]2CCO2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is FLRRWFWNBSISCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-31-22-15(24)8-12(25)9-17(22)29-21-19-16(3-6-27-23(19)30)28-20(21)14-2-5-26-10-18(14)33-11-13-4-7-32-13/h2,5,8-10,13,28-29H,3-4,6-7,11H2,1H3,(H,27,30)/t13-/m0/s1.

What are the key properties of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 472.90 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155714462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).