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

C35H34FN9O3 — CID 130447698

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(CC#N)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C35H34FN9O3/c1-20(2)34(47)43-12-9-23(10-13-43)30-16-28(31-32(38)40-19-41-45(30)31)22-4-6-26(7-5-22)42-33(46)29-14-24(8-11-37)21(3)44(35(29)48)27-15-25(36)17-39-18-27/h4-7,14-20,23H,8-10,12-13H2,1-3H3,(H,42,46)(H2,38,40,41)
InChIKeyRHSNGISAKYAVDE-UHFFFAOYSA-N
MW647.72 g/mol
LogP4.65
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]-5-(cyanomethyl)-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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 130447698) has the molecular formula C35H34FN9O3 and a molecular weight of 647.72 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-(cyanomethyl)-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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
PubChem CID130447698
Molecular FormulaC35H34FN9O3
Molecular Weight647.72 g/mol
Exact Mass647.28
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(CC#N)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C35H34FN9O3/c1-20(2)34(47)43-12-9-23(10-13-43)30-16-28(31-32(38)40-19-41-45(30)31)22-4-6-26(7-5-22)42-33(46)29-14-24(8-11-37)21(3)44(35(29)48)27-15-25(36)17-39-18-27/h4-7,14-20,23H,8-10,12-13H2,1-3H3,(H,42,46)(H2,38,40,41)
InChIKeyRHSNGISAKYAVDE-UHFFFAOYSA-N
XLogP4.65
TPSA164.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 130447698) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide is Cc1c(CC#N)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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is RHSNGISAKYAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN9O3/c1-20(2)34(47)43-12-9-23(10-13-43)30-16-28(31-32(38)40-19-41-45(30)31)22-4-6-26(7-5-22)42-33(46)29-14-24(8-11-37)21(3)44(35(29)48)27-15-25(36)17-39-18-27/h4-7,14-20,23H,8-10,12-13H2,1-3H3,(H,42,46)(H2,38,40,41).
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-(cyanomethyl)-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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 647.72 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(cyanomethyl)-1-(5-fluoro-3-pyridinyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).