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(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

C27H32F3N5O4 — CID 155862124

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

IUPAC(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1nccc1[C@@H]1CN(Cc2ccco2)C[C@]12CCCN(Cc1ccncc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O2.C2HF3O2/c1-19(2)30-23(8-12-27-30)22-17-28(16-21-5-3-14-32-21)18-25(22)9-4-13-29(24(25)31)15-20-6-10-26-11-7-20;3-2(4,5)1(6)7/h3,5-8,10-12,14,19,22H,4,9,13,15-18H2,1-2H3;(H,6,7)/t22-,25+;/m0./s1
InChIKeyGAIISFAHRGURQJ-RKGTXJDOSA-N
MW547.58 g/mol
LogP4.49
Rot. Bonds6

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

(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 155862124) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
PubChem CID155862124
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1nccc1[C@@H]1CN(Cc2ccco2)C[C@]12CCCN(Cc1ccncc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O2.C2HF3O2/c1-19(2)30-23(8-12-27-30)22-17-28(16-21-5-3-14-32-21)18-25(22)9-4-13-29(24(25)31)15-20-6-10-26-11-7-20;3-2(4,5)1(6)7/h3,5-8,10-12,14,19,22H,4,9,13,15-18H2,1-2H3;(H,6,7)/t22-,25+;/m0./s1
InChIKeyGAIISFAHRGURQJ-RKGTXJDOSA-N
XLogP4.49
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (CID 155862124) is (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is CC(C)n1nccc1[C@@H]1CN(Cc2ccco2)C[C@]12CCCN(Cc1ccncc1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is GAIISFAHRGURQJ-RKGTXJDOSA-N. The full InChI is InChI=1S/C25H31N5O2.C2HF3O2/c1-19(2)30-23(8-12-27-30)22-17-28(16-21-5-3-14-32-21)18-25(22)9-4-13-29(24(25)31)15-20-6-10-26-11-7-20;3-2(4,5)1(6)7/h3,5-8,10-12,14,19,22H,4,9,13,15-18H2,1-2H3;(H,6,7)/t22-,25+;/m0./s1.
What are the key properties of (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 547.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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