N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide

C22H21FN8O3 — CID 135262403

IUPACN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)N4CCOCC4)cn3n2)n1
InChIInChI=1S/C22H21FN8O3/c1-33-19-4-2-3-17(26-19)20-28-21(27-16-5-6-24-12-15(16)23)18-11-14(13-31(18)29-20)25-22(32)30-7-9-34-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,25,32)(H,24,27,28,29)
InChIKeyDNBVAUAWZFJVQR-UHFFFAOYSA-N
MW464.46 g/mol
LogP2.94
Rot. Bonds5

About N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide

N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide (PubChem CID 135262403) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide
PubChem CID135262403
Molecular FormulaC22H21FN8O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)N4CCOCC4)cn3n2)n1
InChIInChI=1S/C22H21FN8O3/c1-33-19-4-2-3-17(26-19)20-28-21(27-16-5-6-24-12-15(16)23)18-11-14(13-31(18)29-20)25-22(32)30-7-9-34-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,25,32)(H,24,27,28,29)
InChIKeyDNBVAUAWZFJVQR-UHFFFAOYSA-N
XLogP2.94
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide (CID 135262403) is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)N4CCOCC4)cn3n2)n1.
What is the InChIKey of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide?
The InChIKey is DNBVAUAWZFJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-33-19-4-2-3-17(26-19)20-28-21(27-16-5-6-24-12-15(16)23)18-11-14(13-31(18)29-20)25-22(32)30-7-9-34-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,25,32)(H,24,27,28,29).
What are the key properties of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide?
N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]morpholine-4-carboxamide is sourced from PubChem (CID 135262403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).