N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide

C33H32BrFN8O3 — CID 130447711

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C33H32BrFN8O3/c1-18(2)32(45)41-10-8-21(9-11-41)28-14-25(29-30(36)38-17-39-43(28)29)20-4-6-23(7-5-20)40-31(44)26-13-27(34)19(3)42(33(26)46)24-12-22(35)15-37-16-24/h4-7,12-18,21H,8-11H2,1-3H3,(H,40,44)(H2,36,38,39)
InChIKeyYKAKDBAZAFVYTA-UHFFFAOYSA-N
MW687.57 g/mol
LogP5.35
Rot. Bonds6

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 130447711) has the molecular formula C33H32BrFN8O3 and a molecular weight of 687.57 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]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
PubChem CID130447711
Molecular FormulaC33H32BrFN8O3
Molecular Weight687.57 g/mol
Exact Mass686.18
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C33H32BrFN8O3/c1-18(2)32(45)41-10-8-21(9-11-41)28-14-25(29-30(36)38-17-39-43(28)29)20-4-6-23(7-5-20)40-31(44)26-13-27(34)19(3)42(33(26)46)24-12-22(35)15-37-16-24/h4-7,12-18,21H,8-11H2,1-3H3,(H,40,44)(H2,36,38,39)
InChIKeyYKAKDBAZAFVYTA-UHFFFAOYSA-N
XLogP5.35
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 130447711) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide is Cc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cncc(F)c1.
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]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is YKAKDBAZAFVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrFN8O3/c1-18(2)32(45)41-10-8-21(9-11-41)28-14-25(29-30(36)38-17-39-43(28)29)20-4-6-23(7-5-20)40-31(44)26-13-27(34)19(3)42(33(26)46)24-12-22(35)15-37-16-24/h4-7,12-18,21H,8-11H2,1-3H3,(H,40,44)(H2,36,38,39).
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]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 687.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-bromo-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).