2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide

C38H44F4N8O3 — CID 178084775

About 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide

2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide (PubChem CID 178084775) has the molecular formula C38H44F4N8O3 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide
• PubChem CID: 178084775
• Molecular Formula: C38H44F4N8O3
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.35
• IUPAC Name: 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide
• SMILES: Cc1nn(CC(N)=O)c(C2CC2)c1-c1cc(F)c(CN2CC[C@@](C)(O)C2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
• InChI: InChI=1S/C38H44F4N8O3/c1-20-16-37(35(52)45-34(46-37)25-8-9-29(38(40,41)42)44-32(25)22-4-5-22)11-13-49(20)28-15-24(14-27(39)26(28)17-48-12-10-36(3,53)19-48)31-21(2)47-50(18-30(43)51)33(31)23-6-7-23/h8-9,14-15,20,22-23,53H,4-7,10-13,16-19H2,1-3H3,(H2,43,51)(H,45,46,52)/t20-,36+,37+/m0/s1
• InChIKey: ARNRFCNEBJJUCE-RJDHBVBXSA-N
• XLogP: 4.91
• TPSA: 141.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide?

The IUPAC name of 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide (CID 178084775) is 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide?

The canonical SMILES for 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide is Cc1nn(CC(N)=O)c(C2CC2)c1-c1cc(F)c(CN2CC[C@@](C)(O)C2)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-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide?

The InChIKey is ARNRFCNEBJJUCE-RJDHBVBXSA-N. The full InChI is InChI=1S/C38H44F4N8O3/c1-20-16-37(35(52)45-34(46-37)25-8-9-29(38(40,41)42)44-32(25)22-4-5-22)11-13-49(20)28-15-24(14-27(39)26(28)17-48-12-10-36(3,53)19-48)31-21(2)47-50(18-30(43)51)33(31)23-6-7-23/h8-9,14-15,20,22-23,53H,4-7,10-13,16-19H2,1-3H3,(H2,43,51)(H,45,46,52)/t20-,36+,37+/m0/s1.

What are the key properties of 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide?

2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide has a molecular weight of 736.81 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-4-[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]-5-fluoro-4-[[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]phenyl]-3-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 178084775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).