(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C31H33N5O3S — CID 54649331

About (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649331) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 54649331
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C31H33N5O3S/c1-31(2,3)40(39)36-20-25-18-26(30(38)34-19-21-7-12-32-13-8-21)35-29(28(25)27(36)11-16-37)24-6-4-5-23(17-24)22-9-14-33-15-10-22/h4-10,12-15,17-18,27,37H,11,16,19-20H2,1-3H3,(H,34,38)/t27-,40-/m1/s1
• InChIKey: VKWMOKPZZRMWDJ-KSTXALNGSA-N
• XLogP: 4.84
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649331) is (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is VKWMOKPZZRMWDJ-KSTXALNGSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-31(2,3)40(39)36-20-25-18-26(30(38)34-19-21-7-12-32-13-8-21)35-29(28(25)27(36)11-16-37)24-6-4-5-23(17-24)22-9-14-33-15-10-22/h4-10,12-15,17-18,27,37H,11,16,19-20H2,1-3H3,(H,34,38)/t27-,40-/m1/s1.

What are the key properties of (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).