N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

C33H34FN9O5 — CID 162434497

IUPACN-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(C)(O)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H34FN9O5/c1-33(2,47)32(46)40-11-8-19(9-12-40)24-16-22(28-29(35)37-18-38-42(24)28)21-7-6-20(15-23(21)34)39-30(44)27-25-17-48-14-13-41(25)43(31(27)45)26-5-3-4-10-36-26/h3-7,10,15-16,18-19,47H,8-9,11-14,17H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyHLHCGLDGEILLMG-UHFFFAOYSA-N
MW655.69 g/mol
LogP2.72
Rot. Bonds6

About N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 162434497) has the molecular formula C33H34FN9O5 and a molecular weight of 655.69 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID162434497
Molecular FormulaC33H34FN9O5
Molecular Weight655.69 g/mol
Exact Mass655.27
IUPAC NameN-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(C)(O)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H34FN9O5/c1-33(2,47)32(46)40-11-8-19(9-12-40)24-16-22(28-29(35)37-18-38-42(24)28)21-7-6-20(15-23(21)34)39-30(44)27-25-17-48-14-13-41(25)43(31(27)45)26-5-3-4-10-36-26/h3-7,10,15-16,18-19,47H,8-9,11-14,17H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyHLHCGLDGEILLMG-UHFFFAOYSA-N
XLogP2.72
TPSA174.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 162434497) is N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is CC(C)(O)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is HLHCGLDGEILLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O5/c1-33(2,47)32(46)40-11-8-19(9-12-40)24-16-22(28-29(35)37-18-38-42(24)28)21-7-6-20(15-23(21)34)39-30(44)27-25-17-48-14-13-41(25)43(31(27)45)26-5-3-4-10-36-26/h3-7,10,15-16,18-19,47H,8-9,11-14,17H2,1-2H3,(H,39,44)(H2,35,37,38).
What are the key properties of N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 655.69 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 162434497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).