N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

C25H27FN8O3S — CID 135262130

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1nc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)ccc1F
InChIInChI=1S/C25H27FN8O3S/c1-17-19(26)5-6-21(29-17)23-31-24(22-4-2-11-34(22)32-23)30-20-7-9-27-16-18(20)25(35)28-8-3-10-33-12-14-38(36,37)15-13-33/h2,4-7,9,11,16H,3,8,10,12-15H2,1H3,(H,28,35)(H,27,30,31,32)
InChIKeyIHDURRAMZQJKGJ-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.23
Rot. Bonds8

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 135262130) has the molecular formula C25H27FN8O3S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
PubChem CID135262130
Molecular FormulaC25H27FN8O3S
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1nc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)ccc1F
InChIInChI=1S/C25H27FN8O3S/c1-17-19(26)5-6-21(29-17)23-31-24(22-4-2-11-34(22)32-23)30-20-7-9-27-16-18(20)25(35)28-8-3-10-33-12-14-38(36,37)15-13-33/h2,4-7,9,11,16H,3,8,10,12-15H2,1H3,(H,28,35)(H,27,30,31,32)
InChIKeyIHDURRAMZQJKGJ-UHFFFAOYSA-N
XLogP2.23
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

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US10774086, Example 12
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US10336761, Example 166
CID 126499983
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
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CID 90241303
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N-(6-(1-(1-(cyclopropylsulfonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
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2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-(methylsulfonyl)acetyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (CID 135262130) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is Cc1nc(-c2nc(Nc3ccncc3C(=O)NCCCN3CCS(=O)(=O)CC3)c3cccn3n2)ccc1F.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is IHDURRAMZQJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3S/c1-17-19(26)5-6-21(29-17)23-31-24(22-4-2-11-34(22)32-23)30-20-7-9-27-16-18(20)25(35)28-8-3-10-33-12-14-38(36,37)15-13-33/h2,4-7,9,11,16H,3,8,10,12-15H2,1H3,(H,28,35)(H,27,30,31,32).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[[2-(5-fluoro-6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135262130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).