trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol

C17H26FN3O — CID 129351377

IUPACtrans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
SMILESCCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)c1F
InChIInChI=1S/C17H26FN3O/c1-3-13-15(18)16(20-11-19-13)21-10-6-8-14(21)12-7-4-5-9-17(12,2)22/h11-12,14,22H,3-10H2,1-2H3/t12-,14+,17+/m0/s1
InChIKeyXTPASKQZFARZNA-DXCKQFNASA-N
MW307.41 g/mol
LogP3.09
Rot. Bonds3

About trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol

trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol (PubChem CID 129351377) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
PubChem CID129351377
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Nametrans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
SMILESCCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)c1F
InChIInChI=1S/C17H26FN3O/c1-3-13-15(18)16(20-11-19-13)21-10-6-8-14(21)12-7-4-5-9-17(12,2)22/h11-12,14,22H,3-10H2,1-2H3/t12-,14+,17+/m0/s1
InChIKeyXTPASKQZFARZNA-DXCKQFNASA-N
XLogP3.09
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol (CID 129351377) is trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol is CCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)c1F.
What is the InChIKey of trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol?
The InChIKey is XTPASKQZFARZNA-DXCKQFNASA-N. The full InChI is InChI=1S/C17H26FN3O/c1-3-13-15(18)16(20-11-19-13)21-10-6-8-14(21)12-7-4-5-9-17(12,2)22/h11-12,14,22H,3-10H2,1-2H3/t12-,14+,17+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol?
trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol has a molecular weight of 307.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 129351377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).