N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide

C34H34F2N8O3 — CID 130447642

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESCc1c(C(F)F)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1
InChIInChI=1S/C34H34F2N8O3/c1-19(2)33(46)42-14-11-22(12-15-42)27-17-25(29-31(37)39-18-40-44(27)29)21-7-9-23(10-8-21)41-32(45)26-16-24(30(35)36)20(3)43(34(26)47)28-6-4-5-13-38-28/h4-10,13,16-19,22,30H,11-12,14-15H2,1-3H3,(H,41,45)(H2,37,39,40)
InChIKeyQRIQJZZWVZTBHA-UHFFFAOYSA-N
MW640.70 g/mol
LogP5.38
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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 130447642) has the molecular formula C34H34F2N8O3 and a molecular weight of 640.70 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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
PubChem CID130447642
Molecular FormulaC34H34F2N8O3
Molecular Weight640.70 g/mol
Exact Mass640.27
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESCc1c(C(F)F)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1
InChIInChI=1S/C34H34F2N8O3/c1-19(2)33(46)42-14-11-22(12-15-42)27-17-25(29-31(37)39-18-40-44(27)29)21-7-9-23(10-8-21)41-32(45)26-16-24(30(35)36)20(3)43(34(26)47)28-6-4-5-13-38-28/h4-10,13,16-19,22,30H,11-12,14-15H2,1-3H3,(H,41,45)(H2,37,39,40)
InChIKeyQRIQJZZWVZTBHA-UHFFFAOYSA-N
XLogP5.38
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.38
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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (CID 130447642) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is Cc1c(C(F)F)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccn1.
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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is QRIQJZZWVZTBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N8O3/c1-19(2)33(46)42-14-11-22(12-15-42)27-17-25(29-31(37)39-18-40-44(27)29)21-7-9-23(10-8-21)41-32(45)26-16-24(30(35)36)20(3)43(34(26)47)28-6-4-5-13-38-28/h4-10,13,16-19,22,30H,11-12,14-15H2,1-3H3,(H,41,45)(H2,37,39,40).
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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 640.70 g/mol, XLogP of 5.38, 7 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-(difluoromethyl)-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 130447642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).