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

C22H16F2N8OS — CID 126484342

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C22H16F2N8OS/c23-19(24)15-3-1-4-16(28-15)20-30-21(17-5-2-9-32(17)31-20)29-14-6-7-25-11-13(14)22(33)27-12-18-26-8-10-34-18/h1-11,19H,12H2,(H,27,33)(H,25,29,30,31)
InChIKeyKARXUNRZTFANQE-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.25
Rot. Bonds7

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

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 126484342) has the molecular formula C22H16F2N8OS and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
PubChem CID126484342
Molecular FormulaC22H16F2N8OS
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C22H16F2N8OS/c23-19(24)15-3-1-4-16(28-15)20-30-21(17-5-2-9-32(17)31-20)29-14-6-7-25-11-13(14)22(33)27-12-18-26-8-10-34-18/h1-11,19H,12H2,(H,27,33)(H,25,29,30,31)
InChIKeyKARXUNRZTFANQE-UHFFFAOYSA-N
XLogP4.25
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (CID 126484342) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1nccs1)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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is KARXUNRZTFANQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N8OS/c23-19(24)15-3-1-4-16(28-15)20-30-21(17-5-2-9-32(17)31-20)29-14-6-7-25-11-13(14)22(33)27-12-18-26-8-10-34-18/h1-11,19H,12H2,(H,27,33)(H,25,29,30,31).
What are the key properties of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 478.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126484342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).