(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride

C16H24Cl2F3N5O2 — CID 171339761

About (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride

(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride (PubChem CID 171339761) has the molecular formula C16H24Cl2F3N5O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride
• PubChem CID: 171339761
• Molecular Formula: C16H24Cl2F3N5O2
• Molecular Weight: 446.30 g/mol
• Exact Mass: 445.13
• IUPAC Name: (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.N[C@@H]1CC[C@H](C(=O)O)CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C1
• InChI: InChI=1S/C16H22F3N5O2.2ClH/c17-16(18,19)12-7-13(22-15(21-12)23-5-1-2-6-23)24-8-10(14(25)26)3-4-11(20)9-24;;/h7,10-11H,1-6,8-9,20H2,(H,25,26);2*1H/t10-,11+;;/m0../s1
• InChIKey: RJRYUYUQVQTAKR-IREPQIBFSA-N
• XLogP: 2.57
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.30
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride?

The IUPAC name of (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride (CID 171339761) is (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride?

The canonical SMILES for (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride is Cl.Cl.N[C@@H]1CC[C@H](C(=O)O)CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C1.

What is the InChIKey of (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride?

The InChIKey is RJRYUYUQVQTAKR-IREPQIBFSA-N. The full InChI is InChI=1S/C16H22F3N5O2.2ClH/c17-16(18,19)12-7-13(22-15(21-12)23-5-1-2-6-23)24-8-10(14(25)26)3-4-11(20)9-24;;/h7,10-11H,1-6,8-9,20H2,(H,25,26);2*1H/t10-,11+;;/m0../s1.

What are the key properties of (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride?

(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride has a molecular weight of 446.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 171339761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).