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

C16H20F2N4 — CID 45272626

IUPACcis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine
SMILESCc1ncc(-c2n[nH]c(CN[C@H]3CC[C@@H](F)C3)c2C)cc1F
InChIInChI=1S/C16H20F2N4/c1-9-15(8-20-13-4-3-12(17)6-13)21-22-16(9)11-5-14(18)10(2)19-7-11/h5,7,12-13,20H,3-4,6,8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyHGMBWWNKONNNTI-OLZOCXBDSA-N
MW306.36 g/mol
LogP3.21
Rot. Bonds4

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

cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine (PubChem CID 45272626) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine
PubChem CID45272626
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Namecis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine
SMILESCc1ncc(-c2n[nH]c(CN[C@H]3CC[C@@H](F)C3)c2C)cc1F
InChIInChI=1S/C16H20F2N4/c1-9-15(8-20-13-4-3-12(17)6-13)21-22-16(9)11-5-14(18)10(2)19-7-11/h5,7,12-13,20H,3-4,6,8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyHGMBWWNKONNNTI-OLZOCXBDSA-N
XLogP3.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine (CID 45272626) is cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine is Cc1ncc(-c2n[nH]c(CN[C@H]3CC[C@@H](F)C3)c2C)cc1F.
What is the InChIKey of cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine?
The InChIKey is HGMBWWNKONNNTI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20F2N4/c1-9-15(8-20-13-4-3-12(17)6-13)21-22-16(9)11-5-14(18)10(2)19-7-11/h5,7,12-13,20H,3-4,6,8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine?
cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine has a molecular weight of 306.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-fluoro-N-[[3-(5-fluoro-6-methyl-3-pyridinyl)-4-methyl-1H-pyrazol-5-yl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 45272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).