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

C33H33ClN8O3 — CID 130447645

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1c(Cl)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cccnc1
InChIInChI=1S/C33H33ClN8O3/c1-19(2)32(44)40-13-10-22(11-14-40)28-16-25(29-30(35)37-18-38-42(28)29)21-6-8-23(9-7-21)39-31(43)26-15-27(34)20(3)41(33(26)45)24-5-4-12-36-17-24/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,39,43)(H2,35,37,38)
InChIKeyHOODYPQSDBBQKD-UHFFFAOYSA-N
MW625.13 g/mol
LogP5.10
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]-5-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 130447645) has the molecular formula C33H33ClN8O3 and a molecular weight of 625.13 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-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
PubChem CID130447645
Molecular FormulaC33H33ClN8O3
Molecular Weight625.13 g/mol
Exact Mass624.24
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1c(Cl)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cccnc1
InChIInChI=1S/C33H33ClN8O3/c1-19(2)32(44)40-13-10-22(11-14-40)28-16-25(29-30(35)37-18-38-42(28)29)21-6-8-23(9-7-21)39-31(43)26-15-27(34)20(3)41(33(26)45)24-5-4-12-36-17-24/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,39,43)(H2,35,37,38)
InChIKeyHOODYPQSDBBQKD-UHFFFAOYSA-N
XLogP5.10
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 55.10
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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide (CID 130447645) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide is Cc1c(Cl)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1cccnc1.
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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is HOODYPQSDBBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN8O3/c1-19(2)32(44)40-13-10-22(11-14-40)28-16-25(29-30(35)37-18-38-42(28)29)21-6-8-23(9-7-21)39-31(43)26-15-27(34)20(3)41(33(26)45)24-5-4-12-36-17-24/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,39,43)(H2,35,37,38).
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-chloro-6-methyl-2-oxo-1-pyridin-3-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-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 625.13 g/mol, XLogP of 5.10, 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]-5-chloro-6-methyl-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 130447645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).