N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

C34H37FN8O4 — CID 146047863

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C34H37FN8O4/c1-4-40-18-27(33(46)42(34(40)47)25-7-5-6-23(35)16-25)31(44)39-24-10-8-21(9-11-24)26-17-28(43-29(26)30(36)37-19-38-43)22-12-14-41(15-13-22)32(45)20(2)3/h5-11,16-17,19-20,22,27H,4,12-15,18H2,1-3H3,(H,39,44)(H2,36,37,38)
InChIKeyOXMLNDMWNVRKCK-UHFFFAOYSA-N
MW640.72 g/mol
LogP4.52
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 146047863) has the molecular formula C34H37FN8O4 and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
PubChem CID146047863
Molecular FormulaC34H37FN8O4
Molecular Weight640.72 g/mol
Exact Mass640.29
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C34H37FN8O4/c1-4-40-18-27(33(46)42(34(40)47)25-7-5-6-23(35)16-25)31(44)39-24-10-8-21(9-11-24)26-17-28(43-29(26)30(36)37-19-38-43)22-12-14-41(15-13-22)32(45)20(2)3/h5-11,16-17,19-20,22,27H,4,12-15,18H2,1-3H3,(H,39,44)(H2,36,37,38)
InChIKeyOXMLNDMWNVRKCK-UHFFFAOYSA-N
XLogP4.52
TPSA146.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 146047863) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is CCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is OXMLNDMWNVRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O4/c1-4-40-18-27(33(46)42(34(40)47)25-7-5-6-23(35)16-25)31(44)39-24-10-8-21(9-11-24)26-17-28(43-29(26)30(36)37-19-38-43)22-12-14-41(15-13-22)32(45)20(2)3/h5-11,16-17,19-20,22,27H,4,12-15,18H2,1-3H3,(H,39,44)(H2,36,37,38).
What are the key properties of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(3-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).