N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide

C24H24ClN7O3S — CID 178063839

IUPACN-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2c(Cl)c(N3CCC[C@@H](NC(=O)c4ccncc4)C3)c3c(N)ncnn23)cc1
InChIInChI=1S/C24H24ClN7O3S/c1-36(34,35)18-6-4-15(5-7-18)20-19(25)21(22-23(26)28-14-29-32(20)22)31-12-2-3-17(13-31)30-24(33)16-8-10-27-11-9-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,30,33)(H2,26,28,29)/t17-/m1/s1
InChIKeyFPOZQFPIHFLCND-QGZVFWFLSA-N
MW526.02 g/mol
LogP2.83
Rot. Bonds5

About N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide

N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide (PubChem CID 178063839) has the molecular formula C24H24ClN7O3S and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide
PubChem CID178063839
Molecular FormulaC24H24ClN7O3S
Molecular Weight526.02 g/mol
Exact Mass525.13
IUPAC NameN-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2c(Cl)c(N3CCC[C@@H](NC(=O)c4ccncc4)C3)c3c(N)ncnn23)cc1
InChIInChI=1S/C24H24ClN7O3S/c1-36(34,35)18-6-4-15(5-7-18)20-19(25)21(22-23(26)28-14-29-32(20)22)31-12-2-3-17(13-31)30-24(33)16-8-10-27-11-9-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,30,33)(H2,26,28,29)/t17-/m1/s1
InChIKeyFPOZQFPIHFLCND-QGZVFWFLSA-N
XLogP2.83
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
CID 178063916
N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]pyridine-4-carboxamide
CID 11618123
N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]pyridine-4-carboxamide
CID 53181017
5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178063844
N-cyclopentylpyridine-4-carboxamide
CID 4212000
N-[(3R)-1-[4-amino-7-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-1,2-thiazole-5-carboxamide
CID 178063820
N-cyclohexylpyridine-4-carboxamide
CID 3436730
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
4-(6-aminopyrimidin-4-yl)-N-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]benzamide
CID 126448073

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide (CID 178063839) is N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide is CS(=O)(=O)c1ccc(-c2c(Cl)c(N3CCC[C@@H](NC(=O)c4ccncc4)C3)c3c(N)ncnn23)cc1.
What is the InChIKey of N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide?
The InChIKey is FPOZQFPIHFLCND-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClN7O3S/c1-36(34,35)18-6-4-15(5-7-18)20-19(25)21(22-23(26)28-14-29-32(20)22)31-12-2-3-17(13-31)30-24(33)16-8-10-27-11-9-16/h4-11,14,17H,2-3,12-13H2,1H3,(H,30,33)(H2,26,28,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide?
N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 178063839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).