[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate

C30H31F4N5O5 — CID 66711329

IUPAC[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C2CCN(C[C@@H](O)COC(=O)C(F)(F)F)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C30H31F4N5O5/c1-42-26-6-4-3-5-21(26)25-8-7-19-15-35-29(37-39(19)25)36-24-14-23(31)22(13-27(24)43-2)18-9-11-38(12-10-18)16-20(40)17-44-28(41)30(32,33)34/h3-8,13-15,18,20,40H,9-12,16-17H2,1-2H3,(H,36,37)/t20-/m1/s1
InChIKeyMXBXHQZBJPSBBE-HXUWFJFHSA-N
MW617.60 g/mol
LogP4.94
Rot. Bonds10

About [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate

[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 66711329) has the molecular formula C30H31F4N5O5 and a molecular weight of 617.60 g/mol. Its IUPAC name is [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate
PubChem CID66711329
Molecular FormulaC30H31F4N5O5
Molecular Weight617.60 g/mol
Exact Mass617.23
IUPAC Name[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C2CCN(C[C@@H](O)COC(=O)C(F)(F)F)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C30H31F4N5O5/c1-42-26-6-4-3-5-21(26)25-8-7-19-15-35-29(37-39(19)25)36-24-14-23(31)22(13-27(24)43-2)18-9-11-38(12-10-18)16-20(40)17-44-28(41)30(32,33)34/h3-8,13-15,18,20,40H,9-12,16-17H2,1-2H3,(H,36,37)/t20-/m1/s1
InChIKeyMXBXHQZBJPSBBE-HXUWFJFHSA-N
XLogP4.94
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol
CID 118915275
2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
CID 86581580
2-[4-[3-methoxy-4-[[7-(3-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 56945731
N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711712
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 56945960
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol
CID 136942061

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate (CID 66711329) is [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate is COc1cc(C2CCN(C[C@@H](O)COC(=O)C(F)(F)F)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is MXBXHQZBJPSBBE-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31F4N5O5/c1-42-26-6-4-3-5-21(26)25-8-7-19-15-35-29(37-39(19)25)36-24-14-23(31)22(13-27(24)43-2)18-9-11-38(12-10-18)16-20(40)17-44-28(41)30(32,33)34/h3-8,13-15,18,20,40H,9-12,16-17H2,1-2H3,(H,36,37)/t20-/m1/s1.
What are the key properties of [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate?
[(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 617.60 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-[2-fluoro-5-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66711329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).