[2-tert-butyl-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

C31H29ClFN7O2S — CID 175805080

About [2-tert-butyl-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

[2-tert-butyl-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 175805080) has the molecular formula C31H29ClFN7O2S and a molecular weight of 618.14 g/mol. Its IUPAC name is [2-tert-butyl-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: [2-tert-butyl-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: 175805080
• Molecular Formula: C31H29ClFN7O2S
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.18
• IUPAC Name: [2-tert-butyl-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)CC5C(C)(C)C)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C31H29ClFN7O2S/c1-16-36-21-10-9-17(25(32)26(21)43-16)18-15-35-27-24(18)22(14-34)37-28(38-27)40-12-11-31(39-29(41)42,13-23(40)30(2,3)4)19-7-5-6-8-20(19)33/h5-10,15,23,39H,11-13H2,1-4H3,(H,41,42)(H,35,37,38)
• InChIKey: FIKJFELPJQOEKA-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 130.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-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 [2-tert-butyl-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 175805080) is [2-tert-butyl-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 [2-tert-butyl-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 [2-tert-butyl-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)CC5C(C)(C)C)nc(C#N)c34)c(Cl)c2s1.

What is the InChIKey of [2-tert-butyl-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 FIKJFELPJQOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O2S/c1-16-36-21-10-9-17(25(32)26(21)43-16)18-15-35-27-24(18)22(14-34)37-28(38-27)40-12-11-31(39-29(41)42,13-23(40)30(2,3)4)19-7-5-6-8-20(19)33/h5-10,15,23,39H,11-13H2,1-4H3,(H,41,42)(H,35,37,38).

What are the key properties of [2-tert-butyl-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?

[2-tert-butyl-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 618.14 g/mol, XLogP of 7.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-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 175805080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).