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

C24H29FN6O2 — CID 137161566

IUPAC1-[5-[4-fluoro-6-(1-methylpyrazol-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)N1CCc2c(F)cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C24H29FN6O2/c1-15(32)30-6-4-22(28-18-5-8-33-14-18)20(13-30)24(26)31-7-3-19-21(25)9-16(10-23(19)31)17-11-27-29(2)12-17/h9-12,18,26,28H,3-8,13-14H2,1-2H3/b26-24+
InChIKeyNYTUWAJIDVYHTR-SHHOIMCASA-N
MW452.53 g/mol
LogP2.45
Rot. Bonds4

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

1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 137161566) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID137161566
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[5-[4-fluoro-6-(1-methylpyrazol-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)N1CCc2c(F)cc(-c3cnn(C)c3)cc21
InChIInChI=1S/C24H29FN6O2/c1-15(32)30-6-4-22(28-18-5-8-33-14-18)20(13-30)24(26)31-7-3-19-21(25)9-16(10-23(19)31)17-11-27-29(2)12-17/h9-12,18,26,28H,3-8,13-14H2,1-2H3/b26-24+
InChIKeyNYTUWAJIDVYHTR-SHHOIMCASA-N
XLogP2.45
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.45
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-[4-fluoro-6-(1-methylpyrazol-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-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 137161566) is 1-[5-[4-fluoro-6-(1-methylpyrazol-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-[4-fluoro-6-(1-methylpyrazol-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-[4-fluoro-6-(1-methylpyrazol-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)N1CCc2c(F)cc(-c3cnn(C)c3)cc21.
What is the InChIKey of 1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NYTUWAJIDVYHTR-SHHOIMCASA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-15(32)30-6-4-22(28-18-5-8-33-14-18)20(13-30)24(26)31-7-3-19-21(25)9-16(10-23(19)31)17-11-27-29(2)12-17/h9-12,18,26,28H,3-8,13-14H2,1-2H3/b26-24+.
What are the key properties of 1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 452.53 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 137161566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).