N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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

C33H36FN9O4 — CID 146047862

IUPACN-[4-[4-amino-7-[1-(dimethylcarbamoyl)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)N(C)C)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C33H36FN9O4/c1-4-40-18-26(31(45)42(33(40)47)24-7-5-6-22(34)16-24)30(44)38-23-10-8-20(9-11-23)25-17-27(43-28(25)29(35)36-19-37-43)21-12-14-41(15-13-21)32(46)39(2)3/h5-11,16-17,19,21,26H,4,12-15,18H2,1-3H3,(H,38,44)(H2,35,36,37)
InChIKeyQOAPUZJTNOWBSR-UHFFFAOYSA-N
MW641.71 g/mol
LogP4.02
Rot. Bonds6

About N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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 146047862) has the molecular formula C33H36FN9O4 and a molecular weight of 641.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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 CID146047862
Molecular FormulaC33H36FN9O4
Molecular Weight641.71 g/mol
Exact Mass641.29
IUPAC NameN-[4-[4-amino-7-[1-(dimethylcarbamoyl)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)N(C)C)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C33H36FN9O4/c1-4-40-18-26(31(45)42(33(40)47)24-7-5-6-22(34)16-24)30(44)38-23-10-8-20(9-11-23)25-17-27(43-28(25)29(35)36-19-37-43)21-12-14-41(15-13-21)32(46)39(2)3/h5-11,16-17,19,21,26H,4,12-15,18H2,1-3H3,(H,38,44)(H2,35,36,37)
InChIKeyQOAPUZJTNOWBSR-UHFFFAOYSA-N
XLogP4.02
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.71
LogP ≤ 54.02
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-(dimethylcarbamoyl)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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Related Compounds

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CID 57397965
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CID 118696814

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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 146047862) is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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)N(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-(dimethylcarbamoyl)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 QOAPUZJTNOWBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O4/c1-4-40-18-26(31(45)42(33(40)47)24-7-5-6-22(34)16-24)30(44)38-23-10-8-20(9-11-23)25-17-27(43-28(25)29(35)36-19-37-43)21-12-14-41(15-13-21)32(46)39(2)3/h5-11,16-17,19,21,26H,4,12-15,18H2,1-3H3,(H,38,44)(H2,35,36,37).
What are the key properties of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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 641.71 g/mol, XLogP of 4.02, 6 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-(dimethylcarbamoyl)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 146047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).