1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C23H25F2N9O — CID 171552071

IUPAC1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCNc1nc(NC2[C@H]3CN(C(C)=O)C[C@@H]23)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C23H25F2N9O/c1-11-27-17-5-4-16(28-22(17)33(11)10-18(24)25)13-6-7-34-20(13)21(26-3)30-23(31-34)29-19-14-8-32(12(2)35)9-15(14)19/h4-7,14-15,18-19H,8-10H2,1-3H3,(H2,26,29,30,31)/t14-,15+,19?
InChIKeyPHVYEBFJLXRKKZ-RTHVDDQRSA-N
MW481.51 g/mol
LogP2.64
Rot. Bonds6

About 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 171552071) has the molecular formula C23H25F2N9O and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID171552071
Molecular FormulaC23H25F2N9O
Molecular Weight481.51 g/mol
Exact Mass481.22
IUPAC Name1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCNc1nc(NC2[C@H]3CN(C(C)=O)C[C@@H]23)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C23H25F2N9O/c1-11-27-17-5-4-16(28-22(17)33(11)10-18(24)25)13-6-7-34-20(13)21(26-3)30-23(31-34)29-19-14-8-32(12(2)35)9-15(14)19/h4-7,14-15,18-19H,8-10H2,1-3H3,(H2,26,29,30,31)/t14-,15+,19?
InChIKeyPHVYEBFJLXRKKZ-RTHVDDQRSA-N
XLogP2.64
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 171552071) is 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CNc1nc(NC2[C@H]3CN(C(C)=O)C[C@@H]23)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.
What is the InChIKey of 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is PHVYEBFJLXRKKZ-RTHVDDQRSA-N. The full InChI is InChI=1S/C23H25F2N9O/c1-11-27-17-5-4-16(28-22(17)33(11)10-18(24)25)13-6-7-34-20(13)21(26-3)30-23(31-34)29-19-14-8-32(12(2)35)9-15(14)19/h4-7,14-15,18-19H,8-10H2,1-3H3,(H2,26,29,30,31)/t14-,15+,19?.
What are the key properties of 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 481.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 171552071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).