(2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide

C30H27FN10O2 — CID 59510599

About (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide

(2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 59510599) has the molecular formula C30H27FN10O2 and a molecular weight of 578.61 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
• PubChem CID: 59510599
• Molecular Formula: C30H27FN10O2
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.23
• IUPAC Name: (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)Nc1cnc(-c2cccc(-c3nn[nH]n3)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
• InChI: InChI=1S/C30H27FN10O2/c1-17-15-40(26-8-7-22(31)11-24(17)26)23-9-19(12-33-13-23)16-41-28(21-6-4-5-20(10-21)27-36-38-39-37-27)34-14-25(30(41)43)35-29(42)18(2)32-3/h4-15,18,32H,16H2,1-3H3,(H,35,42)(H,36,37,38,39)/t18-/m0/s1
• InChIKey: MCWQUWAHMBMTIL-SFHVURJKSA-N
• XLogP: 3.47
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide (CID 59510599) is (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2cccc(-c3nn[nH]n3)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O.

What is the InChIKey of (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?

The InChIKey is MCWQUWAHMBMTIL-SFHVURJKSA-N. The full InChI is InChI=1S/C30H27FN10O2/c1-17-15-40(26-8-7-22(31)11-24(17)26)23-9-19(12-33-13-23)16-41-28(21-6-4-5-20(10-21)27-36-38-39-37-27)34-14-25(30(41)43)35-29(42)18(2)32-3/h4-15,18,32H,16H2,1-3H3,(H,35,42)(H,36,37,38,39)/t18-/m0/s1.

What are the key properties of (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?

(2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 578.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 59510599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).