(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid

C35H42F3N5O4 — CID 176789925

About (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid

(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid (PubChem CID 176789925) has the molecular formula C35H42F3N5O4 and a molecular weight of 653.75 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid
• PubChem CID: 176789925
• Molecular Formula: C35H42F3N5O4
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.32
• IUPAC Name: (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c2c(cnn2C)c1
• InChI: InChI=1S/C35H42F3N5O4/c1-20(2)13-29(43-19-23(11-12-41(5)6)27(16-30(43)44)35(36,37)38)34(47)40-28(17-31(45)46)26-15-24(14-25-18-39-42(7)33(25)26)32-21(3)9-8-10-22(32)4/h8-10,14-16,18-20,28-29H,11-13,17H2,1-7H3,(H,40,47)(H,45,46)/t28-,29+/m1/s1
• InChIKey: QWNCAHMKPLTTEL-WDYNHAJCSA-N
• XLogP: 6.06
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid (CID 176789925) is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c2c(cnn2C)c1.

What is the InChIKey of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid?

The InChIKey is QWNCAHMKPLTTEL-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H42F3N5O4/c1-20(2)13-29(43-19-23(11-12-41(5)6)27(16-30(43)44)35(36,37)38)34(47)40-28(17-31(45)46)26-15-24(14-25-18-39-42(7)33(25)26)32-21(3)9-8-10-22(32)4/h8-10,14-16,18-20,28-29H,11-13,17H2,1-7H3,(H,40,47)(H,45,46)/t28-,29+/m1/s1.

What are the key properties of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid?

(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid has a molecular weight of 653.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid is sourced from PubChem (CID 176789925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).