N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide

C23H21F3N4O3 — CID 40783262

About N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide

N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide (PubChem CID 40783262) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
• PubChem CID: 40783262
• Molecular Formula: C23H21F3N4O3
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N4O3/c1-21(2)9-16-18(17(31)10-21)22(23(24,25)26,29-19(32)15-6-4-8-28-12-15)20(33)30(16)13-14-5-3-7-27-11-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: YXWIINFMPNXYSU-QFIPXVFZSA-N
• XLogP: 3.19
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide (CID 40783262) is N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide is CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F.

What is the InChIKey of N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide?

The InChIKey is YXWIINFMPNXYSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-21(2)9-16-18(17(31)10-21)22(23(24,25)26,29-19(32)15-6-4-8-28-12-15)20(33)30(16)13-14-5-3-7-27-11-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,29,32)/t22-/m0/s1.

What are the key properties of N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide?

N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 40783262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).