4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C34H36FN7O3 — CID 136620960

IUPAC4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC1=C2/C(=N/c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)N=CNN2CC1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C34H36FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-18,20,23,29H,11-14,19H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-,29?/m1/s1
InChIKeyAMLXCEKXFKCMAS-WIZGVZBGSA-N
MW609.71 g/mol
LogP4.88
Rot. Bonds7

About 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 136620960) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID136620960
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC1=C2/C(=N/c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)N=CNN2CC1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C34H36FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-18,20,23,29H,11-14,19H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-,29?/m1/s1
InChIKeyAMLXCEKXFKCMAS-WIZGVZBGSA-N
XLogP4.88
TPSA110.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 136620960) is 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CC1=C2/C(=N/c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)N=CNN2CC1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is AMLXCEKXFKCMAS-WIZGVZBGSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-18,20,23,29H,11-14,19H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-,29?/m1/s1.
What are the key properties of 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]imino-5-methyl-N-[(1R)-1-phenylethyl]-6,7-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 136620960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).