2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide

C24H25F3N8O2 — CID 66985008

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(=O)NCCN4CCOCC4)n23)n[nH]1
InChIInChI=1S/C24H25F3N8O2/c1-15-14-19(33-32-15)29-23-31-22(24(26,27)16-2-4-17(25)5-3-16)30-20-7-6-18(35(20)23)21(36)28-8-9-34-10-12-37-13-11-34/h2-7,14H,8-13H2,1H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyKKAGXKOVVMIBQH-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.85
Rot. Bonds8

About 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide

2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide (PubChem CID 66985008) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
PubChem CID66985008
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(=O)NCCN4CCOCC4)n23)n[nH]1
InChIInChI=1S/C24H25F3N8O2/c1-15-14-19(33-32-15)29-23-31-22(24(26,27)16-2-4-17(25)5-3-16)30-20-7-6-18(35(20)23)21(36)28-8-9-34-10-12-37-13-11-34/h2-7,14H,8-13H2,1H3,(H,28,36)(H2,29,30,31,32,33)
InChIKeyKKAGXKOVVMIBQH-UHFFFAOYSA-N
XLogP2.85
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide with MolForge

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Related Compounds

2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58494467
4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 46893316
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494441
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 42755351
N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
CID 91020246
6-[(4-fluorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)pyridazine-3-carboxamide
CID 109115658
2-(4-chlorophenyl)-5-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877602
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 58494360
1-(4-fluorophenyl)-3-(furan-2-yl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 42762271
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213344
3,5-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrazole-4-carboxamide
CID 43582644
4-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332223

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide (CID 66985008) is 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccc(C(=O)NCCN4CCOCC4)n23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide?
The InChIKey is KKAGXKOVVMIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-15-14-19(33-32-15)29-23-31-22(24(26,27)16-2-4-17(25)5-3-16)30-20-7-6-18(35(20)23)21(36)28-8-9-34-10-12-37-13-11-34/h2-7,14H,8-13H2,1H3,(H,28,36)(H2,29,30,31,32,33).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide?
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide is sourced from PubChem (CID 66985008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).