2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H22ClFN6 — CID 154956575

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nn2ccc(F)c12
InChIInChI=1S/C22H22ClFN6/c1-11-12-2-4-13(5-3-12)18(11)27-22-19-17(24)6-7-30(19)29-21(28-22)16-10-26-20-15(16)8-14(23)9-25-20/h6-13,18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11-,12?,13?,18+/m0/s1
InChIKeyHDEBEXMMRFOWDY-BRHYBRFTSA-N
MW424.91 g/mol
LogP5.30
Rot. Bonds3

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 154956575) has the molecular formula C22H22ClFN6 and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID154956575
Molecular FormulaC22H22ClFN6
Molecular Weight424.91 g/mol
Exact Mass424.16
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nn2ccc(F)c12
InChIInChI=1S/C22H22ClFN6/c1-11-12-2-4-13(5-3-12)18(11)27-22-19-17(24)6-7-30(19)29-21(28-22)16-10-26-20-15(16)8-14(23)9-25-20/h6-13,18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11-,12?,13?,18+/m0/s1
InChIKeyHDEBEXMMRFOWDY-BRHYBRFTSA-N
XLogP5.30
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 154956575) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nn2ccc(F)c12.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is HDEBEXMMRFOWDY-BRHYBRFTSA-N. The full InChI is InChI=1S/C22H22ClFN6/c1-11-12-2-4-13(5-3-12)18(11)27-22-19-17(24)6-7-30(19)29-21(28-22)16-10-26-20-15(16)8-14(23)9-25-20/h6-13,18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11-,12?,13?,18+/m0/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 424.91 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 154956575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).