(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol

C23H25F2N7O2 — CID 126484435

IUPAC(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CNC[C@@H](F)C(C)(C)O)ccn3n2)n1
InChIInChI=1S/C23H25F2N7O2/c1-23(2,33)18(25)13-27-11-14-8-10-32-20(14)22(29-16-7-9-26-12-15(16)24)30-21(31-32)17-5-4-6-19(28-17)34-3/h4-10,12,18,27,33H,11,13H2,1-3H3,(H,26,29,30,31)/t18-/m1/s1
InChIKeyHNHYHGBWMGOBEK-GOSISDBHSA-N
MW469.50 g/mol
LogP3.28
Rot. Bonds9

About (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol

(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol (PubChem CID 126484435) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol
PubChem CID126484435
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CNC[C@@H](F)C(C)(C)O)ccn3n2)n1
InChIInChI=1S/C23H25F2N7O2/c1-23(2,33)18(25)13-27-11-14-8-10-32-20(14)22(29-16-7-9-26-12-15(16)24)30-21(31-32)17-5-4-6-19(28-17)34-3/h4-10,12,18,27,33H,11,13H2,1-3H3,(H,26,29,30,31)/t18-/m1/s1
InChIKeyHNHYHGBWMGOBEK-GOSISDBHSA-N
XLogP3.28
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol (CID 126484435) is (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(CNC[C@@H](F)C(C)(C)O)ccn3n2)n1.
What is the InChIKey of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol?
The InChIKey is HNHYHGBWMGOBEK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(2,33)18(25)13-27-11-14-8-10-32-20(14)22(29-16-7-9-26-12-15(16)24)30-21(31-32)17-5-4-6-19(28-17)34-3/h4-10,12,18,27,33H,11,13H2,1-3H3,(H,26,29,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol?
(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol has a molecular weight of 469.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 126484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).