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

C37H38N10O3 — CID 175734496

IUPAC4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1c(-c2cnn(C)c2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c(=O)n1-c1cccnc1
InChIInChI=1S/C37H38N10O3/c1-21(2)36(49)45-14-11-24(12-15-45)29-16-28(33-34(38)41-20-43-47(29)33)23-7-9-25(10-8-23)31-30(26-17-42-44(4)19-26)22(3)46(27-6-5-13-40-18-27)37(50)32(31)35(39)48/h5-10,13,16-21,24H,11-12,14-15H2,1-4H3,(H2,39,48)(H2,38,41,43)
InChIKeyUSRVSZKWFCWJPO-UHFFFAOYSA-N
MW670.78 g/mol
LogP4.36
Rot. Bonds7

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

4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 175734496) has the molecular formula C37H38N10O3 and a molecular weight of 670.78 g/mol. Its IUPAC name is 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
PubChem CID175734496
Molecular FormulaC37H38N10O3
Molecular Weight670.78 g/mol
Exact Mass670.31
IUPAC Name4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1c(-c2cnn(C)c2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c(=O)n1-c1cccnc1
InChIInChI=1S/C37H38N10O3/c1-21(2)36(49)45-14-11-24(12-15-45)29-16-28(33-34(38)41-20-43-47(29)33)23-7-9-25(10-8-23)31-30(26-17-42-44(4)19-26)22(3)46(27-6-5-13-40-18-27)37(50)32(31)35(39)48/h5-10,13,16-21,24H,11-12,14-15H2,1-4H3,(H2,39,48)(H2,38,41,43)
InChIKeyUSRVSZKWFCWJPO-UHFFFAOYSA-N
XLogP4.36
TPSA172.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide (CID 175734496) is 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide is Cc1c(-c2cnn(C)c2)c(-c2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(C(N)=O)c(=O)n1-c1cccnc1.
What is the InChIKey of 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is USRVSZKWFCWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10O3/c1-21(2)36(49)45-14-11-24(12-15-45)29-16-28(33-34(38)41-20-43-47(29)33)23-7-9-25(10-8-23)31-30(26-17-42-44(4)19-26)22(3)46(27-6-5-13-40-18-27)37(50)32(31)35(39)48/h5-10,13,16-21,24H,11-12,14-15H2,1-4H3,(H2,39,48)(H2,38,41,43).
What are the key properties of 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide?
4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 670.78 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 175734496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).