1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C22H23F4N9O — CID 171551695

IUPAC1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCNc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3ccc4ncn(CC(F)(F)F)c4n3)c12
InChIInChI=1S/C22H23F4N9O/c1-12(36)33-7-6-16(14(23)9-33)30-21-31-19(27-2)18-13(5-8-35(18)32-21)15-3-4-17-20(29-15)34(11-28-17)10-22(24,25)26/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H2,27,30,31,32)/t14-,16+/m1/s1
InChIKeyWCSARLHLGDGLPD-ZBFHGGJFSA-N
MW505.48 g/mol
LogP3.12
Rot. Bonds5

About 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 171551695) has the molecular formula C22H23F4N9O and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID171551695
Molecular FormulaC22H23F4N9O
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCNc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3ccc4ncn(CC(F)(F)F)c4n3)c12
InChIInChI=1S/C22H23F4N9O/c1-12(36)33-7-6-16(14(23)9-33)30-21-31-19(27-2)18-13(5-8-35(18)32-21)15-3-4-17-20(29-15)34(11-28-17)10-22(24,25)26/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H2,27,30,31,32)/t14-,16+/m1/s1
InChIKeyWCSARLHLGDGLPD-ZBFHGGJFSA-N
XLogP3.12
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 171551695) is 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is CNc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3ccc4ncn(CC(F)(F)F)c4n3)c12.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WCSARLHLGDGLPD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23F4N9O/c1-12(36)33-7-6-16(14(23)9-33)30-21-31-19(27-2)18-13(5-8-35(18)32-21)15-3-4-17-20(29-15)34(11-28-17)10-22(24,25)26/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3,(H2,27,30,31,32)/t14-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 505.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171551695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).