2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

C25H29F3N6O3 — CID 166779269

IUPAC2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(Cn2ccc3c(N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)18-3-1-16(2-4-18)20-14-37-10-9-34(20)24-19-6-8-33(23(19)30-15-31-24)11-17-5-7-32(12-21(17)35)13-22(29)36/h1-4,6,8,15,17,20-21,35H,5,7,9-14H2,(H2,29,36)/t17?,20-,21+/m1/s1
InChIKeyAVILRFWUVXAZCR-SJRAPUSDSA-N
MW518.54 g/mol
LogP2.20
Rot. Bonds6

About 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 166779269) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
PubChem CID166779269
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(Cn2ccc3c(N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1
InChIInChI=1S/C25H29F3N6O3/c26-25(27,28)18-3-1-16(2-4-18)20-14-37-10-9-34(20)24-19-6-8-33(23(19)30-15-31-24)11-17-5-7-32(12-21(17)35)13-22(29)36/h1-4,6,8,15,17,20-21,35H,5,7,9-14H2,(H2,29,36)/t17?,20-,21+/m1/s1
InChIKeyAVILRFWUVXAZCR-SJRAPUSDSA-N
XLogP2.20
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide with MolForge

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Related Compounds

2-[(3S,4S)-3-hydroxy-4-[[4-[(3S)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 166026928
2-[(3S,4S)-3-hydroxy-4-[[4-[(3R)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 166026958
2-[(3R)-3-hydroxy-4-[[4-[(3R)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872071
1-[3-hydroxy-4-[[4-[3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
CID 167707847
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
5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
CID 156792438
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,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
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (CID 166779269) is 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(Cn2ccc3c(N4CCOC[C@@H]4c4ccc(C(F)(F)F)cc4)ncnc32)[C@@H](O)C1.
What is the InChIKey of 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is AVILRFWUVXAZCR-SJRAPUSDSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c26-25(27,28)18-3-1-16(2-4-18)20-14-37-10-9-34(20)24-19-6-8-33(23(19)30-15-31-24)11-17-5-7-32(12-21(17)35)13-22(29)36/h1-4,6,8,15,17,20-21,35H,5,7,9-14H2,(H2,29,36)/t17?,20-,21+/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 518.54 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 166779269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).