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

C24H24F2N8O3S — CID 135262325

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C24H24F2N8O3S/c25-21(26)18-3-1-4-19(29-18)22-31-23(20-5-2-9-34(20)32-22)30-17-6-7-27-15-16(17)24(35)28-8-10-33-11-13-38(36,37)14-12-33/h1-7,9,15,21H,8,10-14H2,(H,28,35)(H,27,30,31,32)
InChIKeyNDANWDWIILNMNP-UHFFFAOYSA-N
MW542.57 g/mol
LogP2.33
Rot. Bonds8

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

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 135262325) has the molecular formula C24H24F2N8O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
PubChem CID135262325
Molecular FormulaC24H24F2N8O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C24H24F2N8O3S/c25-21(26)18-3-1-4-19(29-18)22-31-23(20-5-2-9-34(20)32-22)30-17-6-7-27-15-16(17)24(35)28-8-10-33-11-13-38(36,37)14-12-33/h1-7,9,15,21H,8,10-14H2,(H,28,35)(H,27,30,31,32)
InChIKeyNDANWDWIILNMNP-UHFFFAOYSA-N
XLogP2.33
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide (CID 135262325) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide is O=C(NCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12.
What is the InChIKey of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is NDANWDWIILNMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O3S/c25-21(26)18-3-1-4-19(29-18)22-31-23(20-5-2-9-34(20)32-22)30-17-6-7-27-15-16(17)24(35)28-8-10-33-11-13-38(36,37)14-12-33/h1-7,9,15,21H,8,10-14H2,(H,28,35)(H,27,30,31,32).
What are the key properties of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 135262325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).