2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide

C38H42F3N7O3 — CID 178084839

About 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide

2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide (PubChem CID 178084839) has the molecular formula C38H42F3N7O3 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide
• PubChem CID: 178084839
• Molecular Formula: C38H42F3N7O3
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.33
• IUPAC Name: 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide
• SMILES: Cc1nc(CC(=O)NC2COC2)nc(C)c1-c1ccc(CC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
• InChI: InChI=1S/C38H42F3N7O3/c1-20-17-37(36(50)46-35(47-37)28-10-11-30(38(39,40)41)45-34(28)24-6-7-24)12-13-48(20)29-15-26(9-8-25(29)14-23-4-5-23)33-21(2)42-31(43-22(33)3)16-32(49)44-27-18-51-19-27/h8-11,15,20,23-24,27H,4-7,12-14,16-19H2,1-3H3,(H,44,49)(H,46,47,50)/t20-,37+/m0/s1
• InChIKey: AEYHHCRZQMHGQC-JTHIVGNPSA-N
• XLogP: 5.37
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide?

The IUPAC name of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide (CID 178084839) is 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide.

What is the SMILES notation for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide?

The canonical SMILES for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide is Cc1nc(CC(=O)NC2COC2)nc(C)c1-c1ccc(CC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.

What is the InChIKey of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide?

The InChIKey is AEYHHCRZQMHGQC-JTHIVGNPSA-N. The full InChI is InChI=1S/C38H42F3N7O3/c1-20-17-37(36(50)46-35(47-37)28-10-11-30(38(39,40)41)45-34(28)24-6-7-24)12-13-48(20)29-15-26(9-8-25(29)14-23-4-5-23)33-21(2)42-31(43-22(33)3)16-32(49)44-27-18-51-19-27/h8-11,15,20,23-24,27H,4-7,12-14,16-19H2,1-3H3,(H,44,49)(H,46,47,50)/t20-,37+/m0/s1.

What are the key properties of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide?

2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide has a molecular weight of 701.79 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4,6-dimethylpyrimidin-2-yl]-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 178084839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).