1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea

C24H25ClFN7O3S — CID 71190769

IUPAC1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea
SMILESNC1=NC=NN2C(CN3CCS(=O)(=O)CC3)=CC(c3ccc(NC(=O)Nc4cccc(Cl)c4)c(F)c3)C12
InChIInChI=1S/C24H25ClFN7O3S/c25-16-2-1-3-17(11-16)30-24(34)31-21-5-4-15(10-20(21)26)19-12-18(33-22(19)23(27)28-14-29-33)13-32-6-8-37(35,36)9-7-32/h1-5,10-12,14,19,22H,6-9,13H2,(H2,27,28,29)(H2,30,31,34)
InChIKeyDUYGWTUHKAHLAX-UHFFFAOYSA-N
MW546.03 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea

1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea (PubChem CID 71190769) has the molecular formula C24H25ClFN7O3S and a molecular weight of 546.03 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea
PubChem CID71190769
Molecular FormulaC24H25ClFN7O3S
Molecular Weight546.03 g/mol
Exact Mass545.14
IUPAC Name1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea
SMILESNC1=NC=NN2C(CN3CCS(=O)(=O)CC3)=CC(c3ccc(NC(=O)Nc4cccc(Cl)c4)c(F)c3)C12
InChIInChI=1S/C24H25ClFN7O3S/c25-16-2-1-3-17(11-16)30-24(34)31-21-5-4-15(10-20(21)26)19-12-18(33-22(19)23(27)28-14-29-33)13-32-6-8-37(35,36)9-7-32/h1-5,10-12,14,19,22H,6-9,13H2,(H2,27,28,29)(H2,30,31,34)
InChIKeyDUYGWTUHKAHLAX-UHFFFAOYSA-N
XLogP2.82
TPSA132.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea (CID 71190769) is 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea is NC1=NC=NN2C(CN3CCS(=O)(=O)CC3)=CC(c3ccc(NC(=O)Nc4cccc(Cl)c4)c(F)c3)C12.
What is the InChIKey of 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea?
The InChIKey is DUYGWTUHKAHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3S/c25-16-2-1-3-17(11-16)30-24(34)31-21-5-4-15(10-20(21)26)19-12-18(33-22(19)23(27)28-14-29-33)13-32-6-8-37(35,36)9-7-32/h1-5,10-12,14,19,22H,6-9,13H2,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea?
1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea has a molecular weight of 546.03 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 71190769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).