2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol

C18H22F3N3O — CID 45270928

IUPAC2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCO)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F3N3O/c1-11-17(10-22-16-3-2-13(19)9-16)23-24(4-5-25)18(11)12-6-14(20)8-15(21)7-12/h6-8,13,16,22,25H,2-5,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyYECGWTLQNHYAPE-CJNGLKHVSA-N
MW353.39 g/mol
LogP3.11
Rot. Bonds6

About 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol

2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol (PubChem CID 45270928) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol
PubChem CID45270928
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCO)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F3N3O/c1-11-17(10-22-16-3-2-13(19)9-16)23-24(4-5-25)18(11)12-6-14(20)8-15(21)7-12/h6-8,13,16,22,25H,2-5,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyYECGWTLQNHYAPE-CJNGLKHVSA-N
XLogP3.11
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol (CID 45270928) is 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol is Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCO)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol?
The InChIKey is YECGWTLQNHYAPE-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-11-17(10-22-16-3-2-13(19)9-16)23-24(4-5-25)18(11)12-6-14(20)8-15(21)7-12/h6-8,13,16,22,25H,2-5,9-10H2,1H3/t13-,16+/m1/s1.
What are the key properties of 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol?
2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol has a molecular weight of 353.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)-3-[[[(1S,3R)-3-fluorocyclopentyl]amino]methyl]-4-methylpyrazol-1-yl]ethanol is sourced from PubChem (CID 45270928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).