2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H26F4N6O2 — CID 156872057

IUPAC2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O
InChIInChI=1S/C23H26F4N6O2/c1-31(8-14-2-4-16(5-3-14)23(25,26)27)21-20-17(24)10-33(22(20)30-13-29-21)9-15-6-7-32(11-18(15)34)12-19(28)35/h2-5,10,13,15,18,34H,6-9,11-12H2,1H3,(H2,28,35)/t15-,18+/m1/s1
InChIKeyFZFUGIJWODTKTM-QAPCUYQASA-N
MW494.49 g/mol
LogP2.39
Rot. Bonds7

About 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872057) has the molecular formula C23H26F4N6O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156872057
Molecular FormulaC23H26F4N6O2
Molecular Weight494.49 g/mol
Exact Mass494.21
IUPAC Name2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O
InChIInChI=1S/C23H26F4N6O2/c1-31(8-14-2-4-16(5-3-14)23(25,26)27)21-20-17(24)10-33(22(20)30-13-29-21)9-15-6-7-32(11-18(15)34)12-19(28)35/h2-5,10,13,15,18,34H,6-9,11-12H2,1H3,(H2,28,35)/t15-,18+/m1/s1
InChIKeyFZFUGIJWODTKTM-QAPCUYQASA-N
XLogP2.39
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide 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

2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872055
2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026924
1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 167552906
2-[(3R,4R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156871959
1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 167606906
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063
2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872012
2-[4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872059
2-[(3R)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156871990
2-[(3S,4S)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026926
2-[4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872188
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872057) is 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is CN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.
What is the InChIKey of 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is FZFUGIJWODTKTM-QAPCUYQASA-N. The full InChI is InChI=1S/C23H26F4N6O2/c1-31(8-14-2-4-16(5-3-14)23(25,26)27)21-20-17(24)10-33(22(20)30-13-29-21)9-15-6-7-32(11-18(15)34)12-19(28)35/h2-5,10,13,15,18,34H,6-9,11-12H2,1H3,(H2,28,35)/t15-,18+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 494.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).