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

C33H34FN9O4 — CID 162434489

IUPACN-[4-[4-amino-7-[1-(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)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H34FN9O4/c1-19(2)32(45)40-11-8-20(9-12-40)25-16-23(29-30(35)37-18-38-42(25)29)22-7-6-21(15-24(22)34)39-31(44)28-26-17-47-14-13-41(26)43(33(28)46)27-5-3-4-10-36-27/h3-7,10,15-16,18-20H,8-9,11-14,17H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyCCVBEOUNJAUGIJ-UHFFFAOYSA-N
MW639.69 g/mol
LogP3.61
Rot. Bonds6

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-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-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 162434489) has the molecular formula C33H34FN9O4 and a molecular weight of 639.69 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-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-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 CID162434489
Molecular FormulaC33H34FN9O4
Molecular Weight639.69 g/mol
Exact Mass639.27
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-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccn6)c4=O)CCOC5)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H34FN9O4/c1-19(2)32(45)40-11-8-20(9-12-40)25-16-23(29-30(35)37-18-38-42(25)29)22-7-6-21(15-24(22)34)39-31(44)28-26-17-47-14-13-41(26)43(33(28)46)27-5-3-4-10-36-27/h3-7,10,15-16,18-20H,8-9,11-14,17H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyCCVBEOUNJAUGIJ-UHFFFAOYSA-N
XLogP3.61
TPSA154.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-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-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-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 162434489) 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-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-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-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)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-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 CCVBEOUNJAUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O4/c1-19(2)32(45)40-11-8-20(9-12-40)25-16-23(29-30(35)37-18-38-42(25)29)22-7-6-21(15-24(22)34)39-31(44)28-26-17-47-14-13-41(26)43(33(28)46)27-5-3-4-10-36-27/h3-7,10,15-16,18-20H,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-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-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 639.69 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 162434489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).