1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C26H25F3N6O3 — CID 130302067

IUPAC1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1cnc2[nH]ncc2c1)c1cccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)17-4-9-34(13-17)20(36)14-35-19-3-1-2-18(21(19)25(24(35)38)5-7-30-8-6-25)22(37)15-10-16-12-32-33-23(16)31-11-15/h1-3,10-12,17,30H,4-9,13-14H2,(H,31,32,33)/t17-/m1/s1
InChIKeyUJYOOIUIFCQAQF-QGZVFWFLSA-N
MW526.52 g/mol
LogP2.57
Rot. Bonds4

About 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302067) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302067
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1cnc2[nH]ncc2c1)c1cccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)17-4-9-34(13-17)20(36)14-35-19-3-1-2-18(21(19)25(24(35)38)5-7-30-8-6-25)22(37)15-10-16-12-32-33-23(16)31-11-15/h1-3,10-12,17,30H,4-9,13-14H2,(H,31,32,33)/t17-/m1/s1
InChIKeyUJYOOIUIFCQAQF-QGZVFWFLSA-N
XLogP2.57
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302067) is 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(c1cnc2[nH]ncc2c1)c1cccc2c1C1(CCNCC1)C(=O)N2CC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is UJYOOIUIFCQAQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c27-26(28,29)17-4-9-34(13-17)20(36)14-35-19-3-1-2-18(21(19)25(24(35)38)5-7-30-8-6-25)22(37)15-10-16-12-32-33-23(16)31-11-15/h1-3,10-12,17,30H,4-9,13-14H2,(H,31,32,33)/t17-/m1/s1.
What are the key properties of 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 526.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).