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

C25H26F2N8O3S — CID 135262180

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C25H26F2N8O3S/c26-22(27)19-4-1-5-20(30-19)23-32-24(21-6-2-11-35(21)33-23)31-18-7-9-28-16-17(18)25(36)29-8-3-10-34-12-14-39(37,38)15-13-34/h1-2,4-7,9,11,16,22H,3,8,10,12-15H2,(H,29,36)(H,28,31,32,33)
InChIKeyMZCGAQAWJQRWGU-UHFFFAOYSA-N
MW556.60 g/mol
LogP2.72
Rot. Bonds9

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

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide (PubChem CID 135262180) has the molecular formula C25H26F2N8O3S and a molecular weight of 556.60 g/mol. Its IUPAC name is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide
PubChem CID135262180
Molecular FormulaC25H26F2N8O3S
Molecular Weight556.60 g/mol
Exact Mass556.18
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C25H26F2N8O3S/c26-22(27)19-4-1-5-20(30-19)23-32-24(21-6-2-11-35(21)33-23)31-18-7-9-28-16-17(18)25(36)29-8-3-10-34-12-14-39(37,38)15-13-34/h1-2,4-7,9,11,16,22H,3,8,10,12-15H2,(H,29,36)(H,28,31,32,33)
InChIKeyMZCGAQAWJQRWGU-UHFFFAOYSA-N
XLogP2.72
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide (CID 135262180) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide is O=C(NCCCN1CCS(=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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide?
The InChIKey is MZCGAQAWJQRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O3S/c26-22(27)19-4-1-5-20(30-19)23-32-24(21-6-2-11-35(21)33-23)31-18-7-9-28-16-17(18)25(36)29-8-3-10-34-12-14-39(37,38)15-13-34/h1-2,4-7,9,11,16,22H,3,8,10,12-15H2,(H,29,36)(H,28,31,32,33).
What are the key properties of 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 2.72, 9 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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 135262180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).