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

C26H27ClF3N5O3 — CID 155246129

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155246129) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 155246129
• Molecular Formula: C26H27ClF3N5O3
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC2CCCN2CC(F)(F)F)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H27ClF3N5O3/c1-37-24-17(27)5-2-6-19(24)34-23-21-18(8-10-32-25(21)36)33-22(23)16-7-9-31-12-20(16)38-13-15-4-3-11-35(15)14-26(28,29)30/h2,5-7,9,12,15,33-34H,3-4,8,10-11,13-14H2,1H3,(H,32,36)
• InChIKey: AQFGIFMCOQJGBP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155246129) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-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-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC2CCCN2CC(F)(F)F)[nH]c2c1C(=O)NCC2.

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

The InChIKey is AQFGIFMCOQJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-37-24-17(27)5-2-6-19(24)34-23-21-18(8-10-32-25(21)36)33-22(23)16-7-9-31-12-20(16)38-13-15-4-3-11-35(15)14-26(28,29)30/h2,5-7,9,12,15,33-34H,3-4,8,10-11,13-14H2,1H3,(H,32,36).

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 549.98 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155246129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).