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

C26H26ClF4N5O4 — CID 175506219

About 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 175506219) has the molecular formula C26H26ClF4N5O4 and a molecular weight of 583.97 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 175506219
• Molecular Formula: C26H26ClF4N5O4
• Molecular Weight: 583.97 g/mol
• Exact Mass: 583.16
• IUPAC Name: 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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]2CN(C(F)C(F)F)CCO2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H26ClF4N5O4/c1-38-23-16(27)8-13(28)9-18(23)35-22-20-17(3-5-33-26(20)37)34-21(22)15-2-4-32-10-19(15)40-12-14-11-36(6-7-39-14)25(31)24(29)30/h2,4,8-10,14,24-25,34-35H,3,5-7,11-12H2,1H3,(H,33,37)/t14-,25?/m0/s1
• InChIKey: UCOASQHYYLZLJF-GQBYZMJGSA-N
• XLogP: 4.55
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.97
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 175506219) is 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-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]2CN(C(F)C(F)F)CCO2)[nH]c2c1C(=O)NCC2.

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

The InChIKey is UCOASQHYYLZLJF-GQBYZMJGSA-N. The full InChI is InChI=1S/C26H26ClF4N5O4/c1-38-23-16(27)8-13(28)9-18(23)35-22-20-17(3-5-33-26(20)37)34-21(22)15-2-4-32-10-19(15)40-12-14-11-36(6-7-39-14)25(31)24(29)30/h2,4,8-10,14,24-25,34-35H,3,5-7,11-12H2,1H3,(H,33,37)/t14-,25?/m0/s1.

What are the key properties of 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-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)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 583.97 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-fluoro-2-methoxyanilino)-2-[3-[[(2S)-4-(1,2,2-trifluoroethyl)morpholin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 175506219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).