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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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)
SMILESCc1ccc(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
InChIInChI=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
InChIKeyLXXSTRNBGPXXNH-UBECOWFTSA-N
MW661.56 g/mol
LogP4.03
Rot. Bonds4

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 CID155866731
Molecular FormulaC28H29F6N5O7
Molecular Weight661.56 g/mol
Exact Mass661.20
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)
SMILESCc1ccc(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
InChIInChI=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
InChIKeyLXXSTRNBGPXXNH-UBECOWFTSA-N
XLogP4.03
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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) with MolForge

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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).

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