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

C28H29F6N5O7 — CID 155866731

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

(4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866731) has the molecular formula C28H29F6N5O7 and a molecular weight of 661.56 g/mol. Its IUPAC name is (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866731
• Molecular Formula: C28H29F6N5O7
• Molecular Weight: 661.56 g/mol
• Exact Mass: 661.20
• IUPAC Name: (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4ccncc4)C3=O)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O3.2C2HF3O2/c1-17-4-5-21(32-17)22(30)29-15-19(20-8-12-26-27(20)2)24(16-29)9-3-13-28(23(24)31)14-18-6-10-25-11-7-18;2*3-2(4,5)1(6)7/h4-8,10-12,19H,3,9,13-16H2,1-2H3;2*(H,6,7)/t19-,24+;;/m0../s1
• InChIKey: LXXSTRNBGPXXNH-UBECOWFTSA-N
• XLogP: 4.03
• TPSA: 159.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (CID 155866731) is (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4ccncc4)C3=O)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LXXSTRNBGPXXNH-UBECOWFTSA-N. The full InChI is InChI=1S/C24H27N5O3.2C2HF3O2/c1-17-4-5-21(32-17)22(30)29-15-19(20-8-12-26-27(20)2)24(16-29)9-3-13-28(23(24)31)14-18-6-10-25-11-7-18;2*3-2(4,5)1(6)7/h4-8,10-12,19H,3,9,13-16H2,1-2H3;2*(H,6,7)/t19-,24+;;/m0../s1.

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

(4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 661.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).