6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile

C19H15ClF3N5O2 — CID 158792357

About 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile

6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile (PubChem CID 158792357) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 158792357
• Molecular Formula: C19H15ClF3N5O2
• Molecular Weight: 437.81 g/mol
• Exact Mass: 437.09
• IUPAC Name: 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile
• SMILES: C[C@@]1(c2nc(CC(=O)c3ccc(C#N)cn3)ccc2Cl)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C19H15ClF3N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)16-12(20)4-3-11(27-16)6-14(29)13-5-2-10(8-24)9-26-13/h2-5,9,15H,6-7H2,1H3,(H2,25,28)/t15-,18-/m0/s1
• InChIKey: ISKZKQWXZXHDJX-YJBOKZPZSA-N
• XLogP: 3.31
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.81
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile (CID 158792357) is 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile is C[C@@]1(c2nc(CC(=O)c3ccc(C#N)cn3)ccc2Cl)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile?

The InChIKey is ISKZKQWXZXHDJX-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)16-12(20)4-3-11(27-16)6-14(29)13-5-2-10(8-24)9-26-13/h2-5,9,15H,6-7H2,1H3,(H2,25,28)/t15-,18-/m0/s1.

What are the key properties of 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile?

6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 437.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158792357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).