1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one

C22H21F3N6O — CID 174069285

IUPAC1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(-c3nc(N=C4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-12,26-27H,1-4,7-8,10H2
InChIKeyUEOXSJPQVZKAFJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.23
Rot. Bonds3

About 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one

1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one (PubChem CID 174069285) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
PubChem CID174069285
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(-c3nc(N=C4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-12,26-27H,1-4,7-8,10H2
InChIKeyUEOXSJPQVZKAFJ-UHFFFAOYSA-N
XLogP4.23
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 169428858
3-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyrrolidin-1-yl-1H-indole
CID 167285993
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514
methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 170129473
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzamide
CID 162672937
[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751844
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-(2,3-dihydro-1H-isoindol-5-yl)pyrrolidin-2-one;hydrochloride
CID 68824082
[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 145444166

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one (CID 174069285) is 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(-c3nc(N=C4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The InChIKey is UEOXSJPQVZKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-12,26-27H,1-4,7-8,10H2.
What are the key properties of 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one has a molecular weight of 442.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 174069285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).