1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

C20H20F4N10O — CID 171551911

IUPAC1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C20H20F4N10O/c1-10(35)32-6-5-14(20(23,24)9-32)27-19-28-17(25)16-11(4-7-33(16)30-19)12-2-3-13-18(26-12)34(31-29-13)8-15(21)22/h2-4,7,14-15H,5-6,8-9H2,1H3,(H3,25,27,28,30)/t14-/m1/s1
InChIKeyPVMFMAVTVSWEDY-CQSZACIVSA-N
MW492.44 g/mol
LogP2.05
Rot. Bonds5

About 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (PubChem CID 171551911) has the molecular formula C20H20F4N10O and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
PubChem CID171551911
Molecular FormulaC20H20F4N10O
Molecular Weight492.44 g/mol
Exact Mass492.18
IUPAC Name1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C20H20F4N10O/c1-10(35)32-6-5-14(20(23,24)9-32)27-19-28-17(25)16-11(4-7-33(16)30-19)12-2-3-13-18(26-12)34(31-29-13)8-15(21)22/h2-4,7,14-15H,5-6,8-9H2,1H3,(H3,25,27,28,30)/t14-/m1/s1
InChIKeyPVMFMAVTVSWEDY-CQSZACIVSA-N
XLogP2.05
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (CID 171551911) is 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C(F)(F)C1.
What is the InChIKey of 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The InChIKey is PVMFMAVTVSWEDY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F4N10O/c1-10(35)32-6-5-14(20(23,24)9-32)27-19-28-17(25)16-11(4-7-33(16)30-19)12-2-3-13-18(26-12)34(31-29-13)8-15(21)22/h2-4,7,14-15H,5-6,8-9H2,1H3,(H3,25,27,28,30)/t14-/m1/s1.
What are the key properties of 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone has a molecular weight of 492.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 171551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).