N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide

C21H25ClN6O2 — CID 72574929

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c(C)c1-c1cnnc(NC(C)C)n1
InChIInChI=1S/C21H25ClN6O2/c1-11(2)24-21-27-16(9-23-28-21)18-12(3)19(25-13(18)4)20(30)26-17(10-29)14-6-5-7-15(22)8-14/h5-9,11,17,25,29H,10H2,1-4H3,(H,26,30)(H,24,27,28)
InChIKeyXXGKLYDOKXDJHO-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.42
Rot. Bonds7

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 72574929) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID72574929
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c(C)c1-c1cnnc(NC(C)C)n1
InChIInChI=1S/C21H25ClN6O2/c1-11(2)24-21-27-16(9-23-28-21)18-12(3)19(25-13(18)4)20(30)26-17(10-29)14-6-5-7-15(22)8-14/h5-9,11,17,25,29H,10H2,1-4H3,(H,26,30)(H,24,27,28)
InChIKeyXXGKLYDOKXDJHO-UHFFFAOYSA-N
XLogP3.42
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

Ulixertinib
CID 11719003
Pyrimidylpyrrole, 11b
CID 44481495
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 11g
CID 44481764
Pyrimidylpyrrole, 10c
CID 44482038
Pyrimidylpyrrole, 11a
CID 44482039
Pyrimidylpyrrole, 11c
CID 44482040
Pyrimidylpyrrole, 11d
CID 44482041
Pyrimidylpyrrole, 11f
CID 44482303
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
Vertex 11e
CID 11591420

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide (CID 72574929) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c(C)c1-c1cnnc(NC(C)C)n1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is XXGKLYDOKXDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-11(2)24-21-27-16(9-23-28-21)18-12(3)19(25-13(18)4)20(30)26-17(10-29)14-6-5-7-15(22)8-14/h5-9,11,17,25,29H,10H2,1-4H3,(H,26,30)(H,24,27,28).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 72574929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).