N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

C32H31FN8O3 — CID 130447638

IUPACN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H31FN8O3/c1-38(2)32(44)39-15-12-20(13-16-39)27-18-25(28-29(34)35-19-36-41(27)28)23-11-10-21(17-26(23)33)37-30(42)24-9-6-14-40(31(24)43)22-7-4-3-5-8-22/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,37,42)(H2,34,35,36)
InChIKeyXQAVHPYTFJJMAT-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 130447638) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
PubChem CID130447638
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC NameN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H31FN8O3/c1-38(2)32(44)39-15-12-20(13-16-39)27-18-25(28-29(34)35-19-36-41(27)28)23-11-10-21(17-26(23)33)37-30(42)24-9-6-14-40(31(24)43)22-7-4-3-5-8-22/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,37,42)(H2,34,35,36)
InChIKeyXQAVHPYTFJJMAT-UHFFFAOYSA-N
XLogP4.38
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 130447638) is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is CN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccccc5)c4=O)cc3F)c3c(N)ncnn23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is XQAVHPYTFJJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-38(2)32(44)39-15-12-20(13-16-39)27-18-25(28-29(34)35-19-36-41(27)28)23-11-10-21(17-26(23)33)37-30(42)24-9-6-14-40(31(24)43)22-7-4-3-5-8-22/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,37,42)(H2,34,35,36).
What are the key properties of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 130447638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).