5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone

C20H23F3N10O — CID 171551370

IUPAC5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](F)C1.CNc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C14H13F2N9.C6H10FNO/c1-18-12-11-7(4-5-24(11)22-14(17)20-12)8-2-3-9-13(19-8)25(23-21-9)6-10(15)16;1-5(9)8-3-2-6(7)4-8/h2-5,10H,6H2,1H3,(H3,17,18,20,22);6H,2-4H2,1H3/t;6-/m.1/s1
InChIKeyBBMPYOPBPVLVGG-FCXZQVPUSA-N
MW476.47 g/mol
LogP2.00
Rot. Bonds4

About 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone (PubChem CID 171551370) has the molecular formula C20H23F3N10O and a molecular weight of 476.47 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
PubChem CID171551370
Molecular FormulaC20H23F3N10O
Molecular Weight476.47 g/mol
Exact Mass476.20
IUPAC Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](F)C1.CNc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C14H13F2N9.C6H10FNO/c1-18-12-11-7(4-5-24(11)22-14(17)20-12)8-2-3-9-13(19-8)25(23-21-9)6-10(15)16;1-5(9)8-3-2-6(7)4-8/h2-5,10H,6H2,1H3,(H3,17,18,20,22);6H,2-4H2,1H3/t;6-/m.1/s1
InChIKeyBBMPYOPBPVLVGG-FCXZQVPUSA-N
XLogP2.00
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone (CID 171551370) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](F)C1.CNc1nc(N)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The InChIKey is BBMPYOPBPVLVGG-FCXZQVPUSA-N. The full InChI is InChI=1S/C14H13F2N9.C6H10FNO/c1-18-12-11-7(4-5-24(11)22-14(17)20-12)8-2-3-9-13(19-8)25(23-21-9)6-10(15)16;1-5(9)8-3-2-6(7)4-8/h2-5,10H,6H2,1H3,(H3,17,18,20,22);6H,2-4H2,1H3/t;6-/m.1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 476.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171551370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).