2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile

C29H29F3N8O2 — CID 129125167

IUPAC2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile
SMILESN#CC[C@]12CC(N3CCC(Oc4cc(CCO)cc(C(F)(F)F)n4)CC3)C1C2n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C29H29F3N8O2/c30-29(31,32)22-11-17(4-10-41)12-23(38-22)42-19-2-8-39(9-3-19)21-13-28(5-6-33)24(21)26(28)40-15-18(14-37-40)25-20-1-7-34-27(20)36-16-35-25/h1,7,11-12,14-16,19,21,24,26,41H,2-5,8-10,13H2,(H,34,35,36)/t21?,24?,26?,28-/m0/s1
InChIKeyUTDRQKGDGJCIGF-XVQVLIHLSA-N
MW578.60 g/mol
LogP4.16
Rot. Bonds8

About 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile

2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile (PubChem CID 129125167) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile
PubChem CID129125167
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile
SMILESN#CC[C@]12CC(N3CCC(Oc4cc(CCO)cc(C(F)(F)F)n4)CC3)C1C2n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C29H29F3N8O2/c30-29(31,32)22-11-17(4-10-41)12-23(38-22)42-19-2-8-39(9-3-19)21-13-28(5-6-33)24(21)26(28)40-15-18(14-37-40)25-20-1-7-34-27(20)36-16-35-25/h1,7,11-12,14-16,19,21,24,26,41H,2-5,8-10,13H2,(H,34,35,36)/t21?,24?,26?,28-/m0/s1
InChIKeyUTDRQKGDGJCIGF-XVQVLIHLSA-N
XLogP4.16
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile (CID 129125167) is 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile is N#CC[C@]12CC(N3CCC(Oc4cc(CCO)cc(C(F)(F)F)n4)CC3)C1C2n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile?
The InChIKey is UTDRQKGDGJCIGF-XVQVLIHLSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c30-29(31,32)22-11-17(4-10-41)12-23(38-22)42-19-2-8-39(9-3-19)21-13-28(5-6-33)24(21)26(28)40-15-18(14-37-40)25-20-1-7-34-27(20)36-16-35-25/h1,7,11-12,14-16,19,21,24,26,41H,2-5,8-10,13H2,(H,34,35,36)/t21?,24?,26?,28-/m0/s1.
What are the key properties of 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile?
2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile has a molecular weight of 578.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-bicyclo[2.1.0]pentanyl]acetonitrile is sourced from PubChem (CID 129125167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).