N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide

C38H39FN8O4 — CID 130466332

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6cncc(F)c6)c4=O)CCC(C)(C)C5=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C38H39FN8O4/c1-21(2)36(50)45-13-10-23(11-14-45)31-17-27(32-34(40)42-20-43-47(31)32)22-5-7-25(8-6-22)44-35(49)29-16-28-30(9-12-38(3,4)33(28)48)46(37(29)51)26-15-24(39)18-41-19-26/h5-8,15-21,23H,9-14H2,1-4H3,(H,44,49)(H2,40,42,43)
InChIKeyWRDGTMHBFOXPEC-UHFFFAOYSA-N
MW690.78 g/mol
LogP5.43
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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide (PubChem CID 130466332) has the molecular formula C38H39FN8O4 and a molecular weight of 690.78 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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide
PubChem CID130466332
Molecular FormulaC38H39FN8O4
Molecular Weight690.78 g/mol
Exact Mass690.31
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6cncc(F)c6)c4=O)CCC(C)(C)C5=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C38H39FN8O4/c1-21(2)36(50)45-13-10-23(11-14-45)31-17-27(32-34(40)42-20-43-47(31)32)22-5-7-25(8-6-22)44-35(49)29-16-28-30(9-12-38(3,4)33(28)48)46(37(29)51)26-15-24(39)18-41-19-26/h5-8,15-21,23H,9-14H2,1-4H3,(H,44,49)(H2,40,42,43)
InChIKeyWRDGTMHBFOXPEC-UHFFFAOYSA-N
XLogP5.43
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 55.43
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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide (CID 130466332) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6cncc(F)c6)c4=O)CCC(C)(C)C5=O)cc3)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]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide?
The InChIKey is WRDGTMHBFOXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O4/c1-21(2)36(50)45-13-10-23(11-14-45)31-17-27(32-34(40)42-20-43-47(31)32)22-5-7-25(8-6-22)44-35(49)29-16-28-30(9-12-38(3,4)33(28)48)46(37(29)51)26-15-24(39)18-41-19-26/h5-8,15-21,23H,9-14H2,1-4H3,(H,44,49)(H2,40,42,43).
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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide has a molecular weight of 690.78 g/mol, XLogP of 5.43, 6 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]-1-(5-fluoro-3-pyridinyl)-6,6-dimethyl-2,5-dioxo-7,8-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 130466332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).