1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H29F3N6O2 — CID 139398168

IUPAC1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21
InChIInChI=1S/C25H29F3N6O2/c1-15(35)33-8-6-21(30-18-7-10-36-14-18)20(13-33)24(29)34-9-5-17-11-16(3-4-22(17)34)19-12-32(2)31-23(19)25(26,27)28/h3-4,11-12,18,29-30H,5-10,13-14H2,1-2H3/b29-24+
InChIKeyHICYRCATPQMSCY-RMLRFSFXSA-N
MW502.54 g/mol
LogP3.33
Rot. Bonds4

About 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398168) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398168
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21
InChIInChI=1S/C25H29F3N6O2/c1-15(35)33-8-6-21(30-18-7-10-36-14-18)20(13-33)24(29)34-9-5-17-11-16(3-4-22(17)34)19-12-32(2)31-23(19)25(26,27)28/h3-4,11-12,18,29-30H,5-10,13-14H2,1-2H3/b29-24+
InChIKeyHICYRCATPQMSCY-RMLRFSFXSA-N
XLogP3.33
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398168) is 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21.
What is the InChIKey of 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is HICYRCATPQMSCY-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-15(35)33-8-6-21(30-18-7-10-36-14-18)20(13-33)24(29)34-9-5-17-11-16(3-4-22(17)34)19-12-32(2)31-23(19)25(26,27)28/h3-4,11-12,18,29-30H,5-10,13-14H2,1-2H3/b29-24+.
What are the key properties of 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 502.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).