(4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

C26H28F3N5O4S — CID 171694736

About (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

(4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171694736) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171694736
• Molecular Formula: C26H28F3N5O4S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.18
• IUPAC Name: (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4cccnc4)C3=O)C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O2S.C2HF3O2/c1-17-6-7-21(32-17)22(30)29-15-19(20-8-11-26-27(20)2)24(16-29)9-4-12-28(23(24)31)14-18-5-3-10-25-13-18;3-2(4,5)1(6)7/h3,5-8,10-11,13,19H,4,9,12,14-16H2,1-2H3;(H,6,7)/t19-,24+;/m0./s1
• InChIKey: QMRPVXAPFVXUJR-BROMNNCMSA-N
• XLogP: 3.87
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (CID 171694736) is (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4cccnc4)C3=O)C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is QMRPVXAPFVXUJR-BROMNNCMSA-N. The full InChI is InChI=1S/C24H27N5O2S.C2HF3O2/c1-17-6-7-21(32-17)22(30)29-15-19(20-8-11-26-27(20)2)24(16-29)9-4-12-28(23(24)31)14-18-5-3-10-25-13-18;3-2(4,5)1(6)7/h3,5-8,10-11,13,19H,4,9,12,14-16H2,1-2H3;(H,6,7)/t19-,24+;/m0./s1.

What are the key properties of (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

(4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 563.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).