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

C35H39FN8O4 — CID 146047864

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccccc5)C4=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C35H39FN8O4/c1-20(2)33(46)41-14-12-22(13-15-41)29-17-26(30-31(37)38-19-39-44(29)30)25-11-10-23(16-28(25)36)40-32(45)27-18-42(21(3)4)35(48)43(34(27)47)24-8-6-5-7-9-24/h5-11,16-17,19-22,27H,12-15,18H2,1-4H3,(H,40,45)(H2,37,38,39)
InChIKeyPTTKSHANYZEGDT-UHFFFAOYSA-N
MW654.75 g/mol
LogP4.91
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 146047864) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID146047864
Molecular FormulaC35H39FN8O4
Molecular Weight654.75 g/mol
Exact Mass654.31
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccccc5)C4=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C35H39FN8O4/c1-20(2)33(46)41-14-12-22(13-15-41)29-17-26(30-31(37)38-19-39-44(29)30)25-11-10-23(16-28(25)36)40-32(45)27-18-42(21(3)4)35(48)43(34(27)47)24-8-6-5-7-9-24/h5-11,16-17,19-22,27H,12-15,18H2,1-4H3,(H,40,45)(H2,37,38,39)
InChIKeyPTTKSHANYZEGDT-UHFFFAOYSA-N
XLogP4.91
TPSA146.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.75
LogP ≤ 54.91
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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide 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 N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 146047864) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccccc5)C4=O)cc3F)c3c(N)ncnn23)CC1.
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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is PTTKSHANYZEGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-20(2)33(46)41-14-12-22(13-15-41)29-17-26(30-31(37)38-19-39-44(29)30)25-11-10-23(16-28(25)36)40-32(45)27-18-42(21(3)4)35(48)43(34(27)47)24-8-6-5-7-9-24/h5-11,16-17,19-22,27H,12-15,18H2,1-4H3,(H,40,45)(H2,37,38,39).
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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 654.75 g/mol, XLogP of 4.91, 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]-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).