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

C33H35FN8O5 — CID 146047868

IUPACN-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)[C@@H](C)O)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C33H35FN8O5/c1-3-39-17-26(32(46)41(33(39)47)24-10-6-22(34)7-11-24)30(44)38-23-8-4-20(5-9-23)25-16-27(42-28(25)29(35)36-18-37-42)21-12-14-40(15-13-21)31(45)19(2)43/h4-11,16,18-19,21,26,43H,3,12-15,17H2,1-2H3,(H,38,44)(H2,35,36,37)/t19-,26?/m1/s1
InChIKeyVAFODSRCWOIOFJ-ICCFGIFFSA-N
MW642.69 g/mol
LogP3.25
Rot. Bonds7

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

N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 146047868) has the molecular formula C33H35FN8O5 and a molecular weight of 642.69 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
PubChem CID146047868
Molecular FormulaC33H35FN8O5
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC NameN-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
SMILESCCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)[C@@H](C)O)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C33H35FN8O5/c1-3-39-17-26(32(46)41(33(39)47)24-10-6-22(34)7-11-24)30(44)38-23-8-4-20(5-9-23)25-16-27(42-28(25)29(35)36-18-37-42)21-12-14-40(15-13-21)31(45)19(2)43/h4-11,16,18-19,21,26,43H,3,12-15,17H2,1-2H3,(H,38,44)(H2,35,36,37)/t19-,26?/m1/s1
InChIKeyVAFODSRCWOIOFJ-ICCFGIFFSA-N
XLogP3.25
TPSA166.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.69
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 146047868) is N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is CCN1CC(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)[C@@H](C)O)CC4)n4ncnc(N)c34)cc2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is VAFODSRCWOIOFJ-ICCFGIFFSA-N. The full InChI is InChI=1S/C33H35FN8O5/c1-3-39-17-26(32(46)41(33(39)47)24-10-6-22(34)7-11-24)30(44)38-23-8-4-20(5-9-23)25-16-27(42-28(25)29(35)36-18-37-42)21-12-14-40(15-13-21)31(45)19(2)43/h4-11,16,18-19,21,26,43H,3,12-15,17H2,1-2H3,(H,38,44)(H2,35,36,37)/t19-,26?/m1/s1.
What are the key properties of N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?
N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 642.69 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).