N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

C24H23F3N8O3S — CID 126499640

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C24H23F3N8O3S/c25-24(26,27)20-5-1-3-18(30-20)21-32-22(19-4-2-9-35(19)33-21)31-17-6-7-28-15-16(17)23(36)29-8-10-34-11-13-39(37,38)14-12-34/h1-7,9,15H,8,10-14H2,(H,29,36)(H,28,31,32,33)
InChIKeySMZZVKKOSAQKCF-UHFFFAOYSA-N
MW560.56 g/mol
LogP2.41
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 126499640) has the molecular formula C24H23F3N8O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
PubChem CID126499640
Molecular FormulaC24H23F3N8O3S
Molecular Weight560.56 g/mol
Exact Mass560.16
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C24H23F3N8O3S/c25-24(26,27)20-5-1-3-18(30-20)21-32-22(19-4-2-9-35(19)33-21)31-17-6-7-28-15-16(17)23(36)29-8-10-34-11-13-39(37,38)14-12-34/h1-7,9,15H,8,10-14H2,(H,29,36)(H,28,31,32,33)
InChIKeySMZZVKKOSAQKCF-UHFFFAOYSA-N
XLogP2.41
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (CID 126499640) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is O=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is SMZZVKKOSAQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3S/c25-24(26,27)20-5-1-3-18(30-20)21-32-22(19-4-2-9-35(19)33-21)31-17-6-7-28-15-16(17)23(36)29-8-10-34-11-13-39(37,38)14-12-34/h1-7,9,15H,8,10-14H2,(H,29,36)(H,28,31,32,33).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 126499640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).