2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

C27H22N6O — CID 166195513

IUPAC2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESN#CC1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)CC12C(=O)Nc1ccccc12
InChIInChI=1S/C27H22N6O/c28-14-21-17-32(18-27(21)23-8-4-5-9-24(23)30-26(27)34)15-20-16-33(22-6-2-1-3-7-22)31-25(20)19-10-12-29-13-11-19/h1-13,16,21H,15,17-18H2,(H,30,34)
InChIKeyGWOFLHPJHGDRFW-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.78
Rot. Bonds4

About 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (PubChem CID 166195513) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

Compound Name2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
PubChem CID166195513
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESN#CC1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)CC12C(=O)Nc1ccccc12
InChIInChI=1S/C27H22N6O/c28-14-21-17-32(18-27(21)23-8-4-5-9-24(23)30-26(27)34)15-20-16-33(22-6-2-1-3-7-22)31-25(20)19-10-12-29-13-11-19/h1-13,16,21H,15,17-18H2,(H,30,34)
InChIKeyGWOFLHPJHGDRFW-UHFFFAOYSA-N
XLogP3.78
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045162
(3aR,7aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336256
3,3-dimethyl-1-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]piperidin-4-amine
CID 120782167
(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164695792
(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
CID 171316660
5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 146042189
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanamine
CID 119125462
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylpyrrolidin-3-amine
CID 120909299
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-pyrazolidin-3-ylpiperidine
CID 75099598
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 45251638
(3S,3'R)-2-oxo-1'-(2,5,6-trimethylpyrimidin-4-yl)spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872060

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The IUPAC name of 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (CID 166195513) is 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.
What is the SMILES notation for 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The canonical SMILES for 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is N#CC1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)CC12C(=O)Nc1ccccc12.
What is the InChIKey of 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The InChIKey is GWOFLHPJHGDRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c28-14-21-17-32(18-27(21)23-8-4-5-9-24(23)30-26(27)34)15-20-16-33(22-6-2-1-3-7-22)31-25(20)19-10-12-29-13-11-19/h1-13,16,21H,15,17-18H2,(H,30,34).
What are the key properties of 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 166195513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).