(3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

C65H63FN10O8 — CID 130244851

About (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

(3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (PubChem CID 130244851) has the molecular formula C65H63FN10O8 and a molecular weight of 1131.28 g/mol. Its IUPAC name is (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
• PubChem CID: 130244851
• Molecular Formula: C65H63FN10O8
• Molecular Weight: 1131.28 g/mol
• Exact Mass: 1130.48
• IUPAC Name: (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
• SMILES: CC(C)NC(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OC(CC(C)NC(=O)N3Cc5cc(C(=O)NCc6ccccc6F)nc(-c6cccc(-c7cccnc7)c6)c5[C@H]3CCO)O4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C65H63FN10O8/c1-38(2)71-64(81)75-36-48-30-51(73-60(58(48)53(75)20-24-77)43-13-6-11-41(28-43)45-15-8-22-67-33-45)62(79)69-32-40-18-19-55-56(27-40)84-57(83-55)26-39(3)72-65(82)76-37-49-31-52(63(80)70-35-47-10-4-5-17-50(47)66)74-61(59(49)54(76)21-25-78)44-14-7-12-42(29-44)46-16-9-23-68-34-46/h4-19,22-23,27-31,33-34,38-39,53-54,57,77-78H,20-21,24-26,32,35-37H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t39?,53-,54-,57?/m1/s1
• InChIKey: ZVXHHDGLOALVPP-ORTVQGNZSA-N
• XLogP: 9.82
• TPSA: 233.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1131.28
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The IUPAC name of (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (CID 130244851) is (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.

What is the SMILES notation for (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The canonical SMILES for (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is CC(C)NC(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OC(CC(C)NC(=O)N3Cc5cc(C(=O)NCc6ccccc6F)nc(-c6cccc(-c7cccnc7)c6)c5[C@H]3CCO)O4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

The InChIKey is ZVXHHDGLOALVPP-ORTVQGNZSA-N. The full InChI is InChI=1S/C65H63FN10O8/c1-38(2)71-64(81)75-36-48-30-51(73-60(58(48)53(75)20-24-77)43-13-6-11-41(28-43)45-15-8-22-67-33-45)62(79)69-32-40-18-19-55-56(27-40)84-57(83-55)26-39(3)72-65(82)76-37-49-31-52(63(80)70-35-47-10-4-5-17-50(47)66)74-61(59(49)54(76)21-25-78)44-14-7-12-42(29-44)46-16-9-23-68-34-46/h4-19,22-23,27-31,33-34,38-39,53-54,57,77-78H,20-21,24-26,32,35-37H2,1-3H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t39?,53-,54-,57?/m1/s1.

What are the key properties of (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?

(3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide has a molecular weight of 1131.28 g/mol, XLogP of 9.82, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-N-[[2-[2-[[(3R)-6-[(2-fluorophenyl)methylcarbamoyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]amino]propyl]-1,3-benzodioxol-5-yl]methyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 130244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).