cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

C18H22F3N3O — CID 45273546

IUPACcis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCOCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F3N3O/c1-24-18(11-5-13(20)7-14(21)6-11)16(10-25-2)17(23-24)9-22-15-4-3-12(19)8-15/h5-7,12,15,22H,3-4,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyKAFILMATCGJLAJ-DOMZBBRYSA-N
MW353.39 g/mol
LogP3.49
Rot. Bonds6

About cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (PubChem CID 45273546) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
PubChem CID45273546
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Namecis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCOCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H22F3N3O/c1-24-18(11-5-13(20)7-14(21)6-11)16(10-25-2)17(23-24)9-22-15-4-3-12(19)8-15/h5-7,12,15,22H,3-4,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyKAFILMATCGJLAJ-DOMZBBRYSA-N
XLogP3.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R)-N-((5-(3,5-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273537
US10183913, Example 315
CID 56601348
(1S,3R)-N-((5-(3,4-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270082
(1S,3R)-N-((1,4-dimethyl-5-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270917
2-(5-(3,5-difluorophenyl)-3-(((1S,3R)-3-fluorocyclopentylamino)methyl)-4-methyl-1H-pyrazol-1-yl)ethanol
CID 45270928
1-(5-(3,5-difluorophenyl)-3-(((1S,3R)-3-fluorocyclopentylamino)methyl)-4-methyl-1H-pyrazol-1-yl)propan-2-one
CID 45273547
US10183913, Example 280
CID 56601346
US11312688, Example 476
CID 56601950
US11312688, Example 477
CID 56602154
1-(3-fluorophenyl)-N'-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-N,N-dimethylethane-1,2-diamine
CID 51104672
1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}propan-2-amine
CID 56718166
1-(4-Fluorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 84594492

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (CID 45273546) is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is COCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1.
What is the InChIKey of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The InChIKey is KAFILMATCGJLAJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-24-18(11-5-13(20)7-14(21)6-11)16(10-25-2)17(23-24)9-22-15-4-3-12(19)8-15/h5-7,12,15,22H,3-4,8-10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine has a molecular weight of 353.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 45273546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).