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

C22H21F2N7O3 — CID 135262428

IUPAC4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOCCO)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C22H21F2N7O3/c23-19(24)16-3-1-4-17(27-16)20-29-21(18-5-2-9-31(18)30-20)28-15-6-7-25-13-14(15)22(33)26-8-11-34-12-10-32/h1-7,9,13,19,32H,8,10-12H2,(H,26,33)(H,25,28,29,30)
InChIKeyABVUJBNVPDCHCS-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.61
Rot. Bonds10

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

4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide (PubChem CID 135262428) has the molecular formula C22H21F2N7O3 and a molecular weight of 469.45 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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide
PubChem CID135262428
Molecular FormulaC22H21F2N7O3
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC Name4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOCCO)c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12
InChIInChI=1S/C22H21F2N7O3/c23-19(24)16-3-1-4-17(27-16)20-29-21(18-5-2-9-31(18)30-20)28-15-6-7-25-13-14(15)22(33)26-8-11-34-12-10-32/h1-7,9,13,19,32H,8,10-12H2,(H,26,33)(H,25,28,29,30)
InChIKeyABVUJBNVPDCHCS-UHFFFAOYSA-N
XLogP2.61
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide (CID 135262428) is 4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide is O=C(NCCOCCO)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-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide?
The InChIKey is ABVUJBNVPDCHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3/c23-19(24)16-3-1-4-17(27-16)20-29-21(18-5-2-9-31(18)30-20)28-15-6-7-25-13-14(15)22(33)26-8-11-34-12-10-32/h1-7,9,13,19,32H,8,10-12H2,(H,26,33)(H,25,28,29,30).
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-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide?
4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 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-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 135262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).