[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C23H22ClF2N5O4 — CID 174161657

About [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174161657) has the molecular formula C23H22ClF2N5O4 and a molecular weight of 505.91 g/mol. Its IUPAC name is [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 174161657
• Molecular Formula: C23H22ClF2N5O4
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.13
• IUPAC Name: [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: Cc1c(Cc2ccnc(N(C(=O)O)C(=O)OC(C)(C)C)c2F)cncc1Nc1ncc(Cl)cc1F
• InChI: InChI=1S/C23H22ClF2N5O4/c1-12-14(9-27-11-17(12)30-19-16(25)8-15(24)10-29-19)7-13-5-6-28-20(18(13)26)31(21(32)33)22(34)35-23(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: SKDUETDGUKKKSS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174161657) is [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1c(Cc2ccnc(N(C(=O)O)C(=O)OC(C)(C)C)c2F)cncc1Nc1ncc(Cl)cc1F.

What is the InChIKey of [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is SKDUETDGUKKKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4/c1-12-14(9-27-11-17(12)30-19-16(25)8-15(24)10-29-19)7-13-5-6-28-20(18(13)26)31(21(32)33)22(34)35-23(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 505.91 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174161657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).