3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C25H23F2N5O3S — CID 163280169

About 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163280169) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163280169
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CC1CNC(=O)c2c1[nH]c(-c1ccncc1OCC1CC(F)(F)CO1)c2Nc1cccc2scnc12
• InChI: InChI=1S/C25H23F2N5O3S/c1-13-8-29-24(33)19-20(13)32-21(23(19)31-16-3-2-4-18-22(16)30-12-36-18)15-5-6-28-9-17(15)34-10-14-7-25(26,27)11-35-14/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,29,33)
• InChIKey: WGAUENBYDZPVKF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163280169) is 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC1CNC(=O)c2c1[nH]c(-c1ccncc1OCC1CC(F)(F)CO1)c2Nc1cccc2scnc12.

What is the InChIKey of 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is WGAUENBYDZPVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-13-8-29-24(33)19-20(13)32-21(23(19)31-16-3-2-4-18-22(16)30-12-36-18)15-5-6-28-9-17(15)34-10-14-7-25(26,27)11-35-14/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,29,33).

What are the key properties of 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 511.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-4-ylamino)-2-[3-[(4,4-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163280169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).