(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol

C22H22FN7O — CID 126484259

IUPAC(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CC[C@H](O)C4)ccn3n2)n1
InChIInChI=1S/C22H22FN7O/c1-14-3-2-4-19(25-14)21-27-22(26-18-5-8-24-11-17(18)23)20-15(6-10-30(20)28-21)12-29-9-7-16(31)13-29/h2-6,8,10-11,16,31H,7,9,12-13H2,1H3,(H,24,26,27,28)/t16-/m0/s1
InChIKeyMBGUKRYARWDEQD-INIZCTEOSA-N
MW419.46 g/mol
LogP2.94
Rot. Bonds5

About (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126484259) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126484259
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CC[C@H](O)C4)ccn3n2)n1
InChIInChI=1S/C22H22FN7O/c1-14-3-2-4-19(25-14)21-27-22(26-18-5-8-24-11-17(18)23)20-15(6-10-30(20)28-21)12-29-9-7-16(31)13-29/h2-6,8,10-11,16,31H,7,9,12-13H2,1H3,(H,24,26,27,28)/t16-/m0/s1
InChIKeyMBGUKRYARWDEQD-INIZCTEOSA-N
XLogP2.94
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (CID 126484259) is (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is Cc1cccc(-c2nc(Nc3ccncc3F)c3c(CN4CC[C@H](O)C4)ccn3n2)n1.
What is the InChIKey of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is MBGUKRYARWDEQD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-14-3-2-4-19(25-14)21-27-22(26-18-5-8-24-11-17(18)23)20-15(6-10-30(20)28-21)12-29-9-7-16(31)13-29/h2-6,8,10-11,16,31H,7,9,12-13H2,1H3,(H,24,26,27,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 419.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126484259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).