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

C35H38F2N8O4 — CID 146047865

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-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(c5cc(F)ccc5F)C4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C35H38F2N8O4/c1-19(2)33(47)42-13-11-22(12-14-42)28-16-25(30-31(38)39-18-40-45(28)30)21-5-8-24(9-6-21)41-32(46)26-17-43(20(3)4)35(49)44(34(26)48)29-15-23(36)7-10-27(29)37/h5-10,15-16,18-20,22,26H,11-14,17H2,1-4H3,(H,41,46)(H2,38,39,40)
InChIKeyALBARBXDPNKPCS-UHFFFAOYSA-N
MW672.74 g/mol
LogP5.05
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]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 146047865) has the molecular formula C35H38F2N8O4 and a molecular weight of 672.74 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]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID146047865
Molecular FormulaC35H38F2N8O4
Molecular Weight672.74 g/mol
Exact Mass672.30
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-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(c5cc(F)ccc5F)C4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C35H38F2N8O4/c1-19(2)33(47)42-13-11-22(12-14-42)28-16-25(30-31(38)39-18-40-45(28)30)21-5-8-24(9-6-21)41-32(46)26-17-43(20(3)4)35(49)44(34(26)48)29-15-23(36)7-10-27(29)37/h5-10,15-16,18-20,22,26H,11-14,17H2,1-4H3,(H,41,46)(H2,38,39,40)
InChIKeyALBARBXDPNKPCS-UHFFFAOYSA-N
XLogP5.05
TPSA146.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 55.05
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]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-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]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 146047865) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-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(c5cc(F)ccc5F)C4=O)cc3)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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is ALBARBXDPNKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N8O4/c1-19(2)33(47)42-13-11-22(12-14-42)28-16-25(30-31(38)39-18-40-45(28)30)21-5-8-24(9-6-21)41-32(46)26-17-43(20(3)4)35(49)44(34(26)48)29-15-23(36)7-10-27(29)37/h5-10,15-16,18-20,22,26H,11-14,17H2,1-4H3,(H,41,46)(H2,38,39,40).
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]-3-(2,5-difluorophenyl)-2,4-dioxo-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]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 672.74 g/mol, XLogP of 5.05, 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]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).