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)-5,6-dimethyl-2-oxopyridine-3-carboxamide

C34H35FN8O3 — CID 130447902

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)-5,6-dimethyl-2-oxopyridine-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2cncc(F)c2)c1C
InChIInChI=1S/C34H35FN8O3/c1-19(2)33(45)41-11-9-23(10-12-41)29-15-27(30-31(36)38-18-39-43(29)30)22-5-7-25(8-6-22)40-32(44)28-13-20(3)21(4)42(34(28)46)26-14-24(35)16-37-17-26/h5-8,13-19,23H,9-12H2,1-4H3,(H,40,44)(H2,36,38,39)
InChIKeyPNOYDYDKHRZGJD-UHFFFAOYSA-N
MW622.71 g/mol
LogP4.89
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)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide (PubChem CID 130447902) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 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)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
PubChem CID130447902
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
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)-5,6-dimethyl-2-oxopyridine-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2cncc(F)c2)c1C
InChIInChI=1S/C34H35FN8O3/c1-19(2)33(45)41-11-9-23(10-12-41)29-15-27(30-31(36)38-18-39-43(29)30)22-5-7-25(8-6-22)40-32(44)28-13-20(3)21(4)42(34(28)46)26-14-24(35)16-37-17-26/h5-8,13-19,23H,9-12H2,1-4H3,(H,40,44)(H2,36,38,39)
InChIKeyPNOYDYDKHRZGJD-UHFFFAOYSA-N
XLogP4.89
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.89
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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide (CID 130447902) 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)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2cncc(F)c2)c1C.
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)-5,6-dimethyl-2-oxopyridine-3-carboxamide?
The InChIKey is PNOYDYDKHRZGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-19(2)33(45)41-11-9-23(10-12-41)29-15-27(30-31(36)38-18-39-43(29)30)22-5-7-25(8-6-22)40-32(44)28-13-20(3)21(4)42(34(28)46)26-14-24(35)16-37-17-26/h5-8,13-19,23H,9-12H2,1-4H3,(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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 4.89, 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]-1-(5-fluoro-3-pyridinyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).