3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde

C29H33F3N8O3 — CID 155195753

IUPAC3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde
SMILESCNC1Cc2ccc(-c3cnc4n3N=CN(CC3(O)CCN(C(=O)C[C@@H](C(F)F)n5ccc(F)n5)CC3)C4C=O)cc2C1
InChIInChI=1S/C29H33F3N8O3/c1-33-21-11-18-2-3-19(10-20(18)12-21)23-14-34-28-24(15-41)38(17-35-40(23)28)16-29(43)5-8-37(9-6-29)26(42)13-22(27(31)32)39-7-4-25(30)36-39/h2-4,7,10,14-15,17,21-22,24,27,33,43H,5-6,8-9,11-13,16H2,1H3/t21?,22-,24?/m0/s1
InChIKeyCNBFKZLDWKTLOF-MHIUNMELSA-N
MW598.63 g/mol
LogP2.17
Rot. Bonds9

About 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde

3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde (PubChem CID 155195753) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde.

Molecular Properties

Compound Name3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde
PubChem CID155195753
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde
SMILESCNC1Cc2ccc(-c3cnc4n3N=CN(CC3(O)CCN(C(=O)C[C@@H](C(F)F)n5ccc(F)n5)CC3)C4C=O)cc2C1
InChIInChI=1S/C29H33F3N8O3/c1-33-21-11-18-2-3-19(10-20(18)12-21)23-14-34-28-24(15-41)38(17-35-40(23)28)16-29(43)5-8-37(9-6-29)26(42)13-22(27(31)32)39-7-4-25(30)36-39/h2-4,7,10,14-15,17,21-22,24,27,33,43H,5-6,8-9,11-13,16H2,1H3/t21?,22-,24?/m0/s1
InChIKeyCNBFKZLDWKTLOF-MHIUNMELSA-N
XLogP2.17
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The IUPAC name of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde (CID 155195753) is 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde.
What is the SMILES notation for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The canonical SMILES for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde is CNC1Cc2ccc(-c3cnc4n3N=CN(CC3(O)CCN(C(=O)C[C@@H](C(F)F)n5ccc(F)n5)CC3)C4C=O)cc2C1.
What is the InChIKey of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The InChIKey is CNBFKZLDWKTLOF-MHIUNMELSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-33-21-11-18-2-3-19(10-20(18)12-21)23-14-34-28-24(15-41)38(17-35-40(23)28)16-29(43)5-8-37(9-6-29)26(42)13-22(27(31)32)39-7-4-25(30)36-39/h2-4,7,10,14-15,17,21-22,24,27,33,43H,5-6,8-9,11-13,16H2,1H3/t21?,22-,24?/m0/s1.
What are the key properties of 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde?
3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde has a molecular weight of 598.63 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-4H-imidazo[2,1-f][1,2,4]triazine-4-carbaldehyde is sourced from PubChem (CID 155195753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).