cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

C19H24F3N3O2S — CID 45267506

IUPACcis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCS(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H24F3N3O2S/c1-12-18(11-23-17-4-3-14(20)10-17)24-25(5-6-28(2,26)27)19(12)13-7-15(21)9-16(22)8-13/h7-9,14,17,23H,3-6,10-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyQNVXIQBQYKFRNS-PBHICJAKSA-N
MW415.48 g/mol
LogP3.16
Rot. Bonds7

About cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (PubChem CID 45267506) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
PubChem CID45267506
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Namecis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCS(C)(=O)=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H24F3N3O2S/c1-12-18(11-23-17-4-3-14(20)10-17)24-25(5-6-28(2,26)27)19(12)13-7-15(21)9-16(22)8-13/h7-9,14,17,23H,3-6,10-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyQNVXIQBQYKFRNS-PBHICJAKSA-N
XLogP3.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (CID 45267506) is cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCS(C)(=O)=O)c1-c1cc(F)cc(F)c1.
What is the InChIKey of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The InChIKey is QNVXIQBQYKFRNS-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-12-18(11-23-17-4-3-14(20)10-17)24-25(5-6-28(2,26)27)19(12)13-7-15(21)9-16(22)8-13/h7-9,14,17,23H,3-6,10-11H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine has a molecular weight of 415.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 45267506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).