4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C24H23ClF3N7O3 — CID 70993556

IUPAC4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23ClF3N7O3/c1-38-9-8-30-22(36)16-11-35-20(21(29)31-12-32-35)19(16)13-2-4-14(5-3-13)33-23(37)34-15-6-7-18(25)17(10-15)24(26,27)28/h2-7,10,12,16H,8-9,11H2,1H3,(H,30,36)(H2,29,31,32)(H2,33,34,37)
InChIKeyOXTNMPNUDLEZQN-UHFFFAOYSA-N
MW549.94 g/mol
LogP3.72
Rot. Bonds7

About 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 70993556) has the molecular formula C24H23ClF3N7O3 and a molecular weight of 549.94 g/mol. Its IUPAC name is 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID70993556
Molecular FormulaC24H23ClF3N7O3
Molecular Weight549.94 g/mol
Exact Mass549.15
IUPAC Name4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23ClF3N7O3/c1-38-9-8-30-22(36)16-11-35-20(21(29)31-12-32-35)19(16)13-2-4-14(5-3-13)33-23(37)34-15-6-7-18(25)17(10-15)24(26,27)28/h2-7,10,12,16H,8-9,11H2,1H3,(H,30,36)(H2,29,31,32)(H2,33,34,37)
InChIKeyOXTNMPNUDLEZQN-UHFFFAOYSA-N
XLogP3.72
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Related Compounds

4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 70993541
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 70993536
1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108972828
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
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CID 139036224
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CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
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2-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxyethyl)pyridine-4-carboxamide
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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 70993556) is 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is OXTNMPNUDLEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O3/c1-38-9-8-30-22(36)16-11-35-20(21(29)31-12-32-35)19(16)13-2-4-14(5-3-13)33-23(37)34-15-6-7-18(25)17(10-15)24(26,27)28/h2-7,10,12,16H,8-9,11H2,1H3,(H,30,36)(H2,29,31,32)(H2,33,34,37).
What are the key properties of 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 549.94 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 70993556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).