5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H27F4N9 — CID 171551544

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCN1CC[C@@H](Nc2nc(NC)c3c(-c4ccc5nc(C)n(CC(F)F)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C23H27F4N9/c1-4-34-9-8-17(23(26,27)12-34)31-22-32-20(28-3)19-14(7-10-36(19)33-22)15-5-6-16-21(30-15)35(11-18(24)25)13(2)29-16/h5-7,10,17-18H,4,8-9,11-12H2,1-3H3,(H2,28,31,32,33)/t17-/m1/s1
InChIKeyGNPYYCUXWREJFN-QGZVFWFLSA-N
MW505.52 g/mol
LogP3.90
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551544) has the molecular formula C23H27F4N9 and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551544
Molecular FormulaC23H27F4N9
Molecular Weight505.52 g/mol
Exact Mass505.23
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCN1CC[C@@H](Nc2nc(NC)c3c(-c4ccc5nc(C)n(CC(F)F)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C23H27F4N9/c1-4-34-9-8-17(23(26,27)12-34)31-22-32-20(28-3)19-14(7-10-36(19)33-22)15-5-6-16-21(30-15)35(11-18(24)25)13(2)29-16/h5-7,10,17-18H,4,8-9,11-12H2,1-3H3,(H2,28,31,32,33)/t17-/m1/s1
InChIKeyGNPYYCUXWREJFN-QGZVFWFLSA-N
XLogP3.90
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551544) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCN1CC[C@@H](Nc2nc(NC)c3c(-c4ccc5nc(C)n(CC(F)F)c5n4)ccn3n2)C(F)(F)C1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is GNPYYCUXWREJFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F4N9/c1-4-34-9-8-17(23(26,27)12-34)31-22-32-20(28-3)19-14(7-10-36(19)33-22)15-5-6-16-21(30-15)35(11-18(24)25)13(2)29-16/h5-7,10,17-18H,4,8-9,11-12H2,1-3H3,(H2,28,31,32,33)/t17-/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 505.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).