1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one

C29H31ClF3N5O — CID 166816543

About 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166816543) has the molecular formula C29H31ClF3N5O and a molecular weight of 558.05 g/mol. Its IUPAC name is 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166816543
• Molecular Formula: C29H31ClF3N5O
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNc2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2Nc2c(C)cccc2C(C)C)C1
• InChI: InChI=1S/C29H31ClF3N5O/c1-5-26(39)38-14-18(15-38)13-35-23-12-22(30)20(28-21(29(31,32)33)9-10-25(34)37-28)11-24(23)36-27-17(4)7-6-8-19(27)16(2)3/h5-12,16,18,35-36H,1,13-15H2,2-4H3,(H2,34,37)
• InChIKey: KEYVEHORXFPKEL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 166816543) is 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2Nc2c(C)cccc2C(C)C)C1.

What is the InChIKey of 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is KEYVEHORXFPKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O/c1-5-26(39)38-14-18(15-38)13-35-23-12-22(30)20(28-21(29(31,32)33)9-10-25(34)37-28)11-24(23)36-27-17(4)7-6-8-19(27)16(2)3/h5-12,16,18,35-36H,1,13-15H2,2-4H3,(H2,34,37).

What are the key properties of 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 558.05 g/mol, XLogP of 7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166816543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).