[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid

C27H21ClFN7O2S — CID 175805002

About [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid

[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid (PubChem CID 175805002) has the molecular formula C27H21ClFN7O2S and a molecular weight of 562.03 g/mol. Its IUPAC name is [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid
• PubChem CID: 175805002
• Molecular Formula: C27H21ClFN7O2S
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.11
• IUPAC Name: [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(NC(=O)O)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C27H21ClFN7O2S/c1-14-32-19-7-6-15(22(28)23(19)39-14)16-13-31-24-21(16)20(12-30)33-25(34-24)36-10-8-27(9-11-36,35-26(37)38)17-4-2-3-5-18(17)29/h2-7,13,35H,8-11H2,1H3,(H,37,38)(H,31,33,34)
• InChIKey: CDJMIDMLLCJPFV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 130.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid?

The IUPAC name of [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid (CID 175805002) is [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid is Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(NC(=O)O)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1.

What is the InChIKey of [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid?

The InChIKey is CDJMIDMLLCJPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O2S/c1-14-32-19-7-6-15(22(28)23(19)39-14)16-13-31-24-21(16)20(12-30)33-25(34-24)36-10-8-27(9-11-36,35-26(37)38)17-4-2-3-5-18(17)29/h2-7,13,35H,8-11H2,1H3,(H,37,38)(H,31,33,34).

What are the key properties of [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid?

[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid has a molecular weight of 562.03 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 175805002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).