cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine

C17H22F2N4 — CID 45268355

IUPACcis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine
SMILESCc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C)cc1F
InChIInChI=1S/C17H22F2N4/c1-10-16(9-21-14-5-4-13(18)7-14)22-23(3)17(10)12-6-15(19)11(2)20-8-12/h6,8,13-14,21H,4-5,7,9H2,1-3H3/t13-,14+/m1/s1
InChIKeyDUMZWTCTHDHHDV-KGLIPLIRSA-N
MW320.39 g/mol
LogP3.22
Rot. Bonds4

About cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine

cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine (PubChem CID 45268355) has the molecular formula C17H22F2N4 and a molecular weight of 320.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine
PubChem CID45268355
Molecular FormulaC17H22F2N4
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Namecis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine
SMILESCc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C)cc1F
InChIInChI=1S/C17H22F2N4/c1-10-16(9-21-14-5-4-13(18)7-14)22-23(3)17(10)12-6-15(19)11(2)20-8-12/h6,8,13-14,21H,4-5,7,9H2,1-3H3/t13-,14+/m1/s1
InChIKeyDUMZWTCTHDHHDV-KGLIPLIRSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine (CID 45268355) is cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine is Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C)cc1F.
What is the InChIKey of cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine?
The InChIKey is DUMZWTCTHDHHDV-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22F2N4/c1-10-16(9-21-14-5-4-13(18)7-14)22-23(3)17(10)12-6-15(19)11(2)20-8-12/h6,8,13-14,21H,4-5,7,9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine?
cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine has a molecular weight of 320.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methyl-3-pyridinyl)-1,4-dimethylpyrazol-3-yl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 45268355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).