cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C89H91F2N21O14S3 — CID 159257352

About cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 159257352) has the molecular formula C89H91F2N21O14S3 and a molecular weight of 1813.04 g/mol. Its IUPAC name is cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 159257352
• Molecular Formula: C89H91F2N21O14S3
• Molecular Weight: 1813.04 g/mol
• Exact Mass: 1811.62
• IUPAC Name: cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CNC(=O)Nc1cn2cc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)ccc2n1.CNC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)nc2s1.CNC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OCC3CC3)CC4)cc2s1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCC(F)(F)CC3)CC4)cc2s1)C1CC1
• InChI: InChI=1S/C25H24F2N4O3S.C22H24N6O4.C21H22N6O4S.C21H21N5O3S/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;1-23-21(29)26-19-13-27-12-14(2-3-20(27)25-19)15-10-18-17(24-11-15)4-7-28(18)22(30)32-16-5-8-31-9-6-16;1-22-19(28)26-20-25-16-3-2-14(24-18(16)32-20)12-10-17-15(23-11-12)4-7-27(17)21(29)31-13-5-8-30-9-6-13;1-22-19(27)25-20-24-16-5-4-13(9-18(16)30-20)14-8-17-15(23-10-14)6-7-26(17)21(28)29-11-12-2-3-12/h3-4,11-14,17H,1-2,5-10H2,(H,29,30,32);2-3,10-13,16H,4-9H2,1H3,(H2,23,26,29);2-3,10-11,13H,4-9H2,1H3,(H2,22,25,26,28);4-5,8-10,12H,2-3,6-7,11H2,1H3,(H2,22,24,25,27)
• InChIKey: KWBJLJGJVFPUHV-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 409.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.04
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 159257352) is cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is CNC(=O)Nc1cn2cc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)ccc2n1.CNC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)nc2s1.CNC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OCC3CC3)CC4)cc2s1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCC(F)(F)CC3)CC4)cc2s1)C1CC1.

What is the InChIKey of cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is KWBJLJGJVFPUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S.C22H24N6O4.C21H22N6O4S.C21H21N5O3S/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;1-23-21(29)26-19-13-27-12-14(2-3-20(27)25-19)15-10-18-17(24-11-15)4-7-28(18)22(30)32-16-5-8-31-9-6-16;1-22-19(28)26-20-25-16-3-2-14(24-18(16)32-20)12-10-17-15(23-11-12)4-7-27(17)21(29)31-13-5-8-30-9-6-13;1-22-19(27)25-20-24-16-5-4-13(9-18(16)30-20)14-8-17-15(23-10-14)6-7-26(17)21(28)29-11-12-2-3-12/h3-4,11-14,17H,1-2,5-10H2,(H,29,30,32);2-3,10-13,16H,4-9H2,1H3,(H2,23,26,29);2-3,10-11,13H,4-9H2,1H3,(H2,22,25,26,28);4-5,8-10,12H,2-3,6-7,11H2,1H3,(H2,22,24,25,27).

What are the key properties of cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 1813.04 g/mol, XLogP of 15.81, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 159257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).