(2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide

C23H25FN8O3 — CID 175945802

About (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide

(2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 175945802) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide
• PubChem CID: 175945802
• Molecular Formula: C23H25FN8O3
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.20
• IUPAC Name: (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide
• SMILES: COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](OC)CN4)cccc23)n1
• InChI: InChI=1S/C23H25FN8O3/c1-32-11-18(22(31-32)35-3)29-23-27-10-15(24)19(30-23)14-9-26-20-13(14)5-4-6-16(20)28-21(33)17-7-12(34-2)8-25-17/h4-6,9-12,17,25-26H,7-8H2,1-3H3,(H,28,33)(H,27,29,30)/t12-,17+/m0/s1
• InChIKey: FVJICSQTHPAPQK-YVEFUNNKSA-N
• XLogP: 2.57
• TPSA: 131.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide (CID 175945802) is (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](OC)CN4)cccc23)n1.

What is the InChIKey of (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide?

The InChIKey is FVJICSQTHPAPQK-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-32-11-18(22(31-32)35-3)29-23-27-10-15(24)19(30-23)14-9-26-20-13(14)5-4-6-16(20)28-21(33)17-7-12(34-2)8-25-17/h4-6,9-12,17,25-26H,7-8H2,1-3H3,(H,28,33)(H,27,29,30)/t12-,17+/m0/s1.

What are the key properties of (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide?

(2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175945802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).