tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

C32H37FN4O4S — CID 166709627

About tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (PubChem CID 166709627) has the molecular formula C32H37FN4O4S and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
• PubChem CID: 166709627
• Molecular Formula: C32H37FN4O4S
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.25
• IUPAC Name: tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2C[C@H](F)C[C@@H](N(C(=O)O)C(C)(C)C)C2)cc2sc(-c3cc4cccnc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C32H37FN4O4S/c1-18-27-25(41-5)12-21(30(38)35-16-22(33)14-23(17-35)37(31(39)40)32(2,3)4)13-26(27)42-28(18)24-11-20-7-6-10-34-29(20)36(24)15-19-8-9-19/h6-7,10-13,19,22-23H,8-9,14-17H2,1-5H3,(H,39,40)/t22-,23-/m1/s1
• InChIKey: ACJPPBUFURXVPL-DHIUTWEWSA-N
• XLogP: 6.98
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (CID 166709627) is tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is COc1cc(C(=O)N2C[C@H](F)C[C@@H](N(C(=O)O)C(C)(C)C)C2)cc2sc(-c3cc4cccnc4n3CC3CC3)c(C)c12.

What is the InChIKey of tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?

The InChIKey is ACJPPBUFURXVPL-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H37FN4O4S/c1-18-27-25(41-5)12-21(30(38)35-16-22(33)14-23(17-35)37(31(39)40)32(2,3)4)13-26(27)42-28(18)24-11-20-7-6-10-34-29(20)36(24)15-19-8-9-19/h6-7,10-13,19,22-23H,8-9,14-17H2,1-5H3,(H,39,40)/t22-,23-/m1/s1.

What are the key properties of tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?

tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid has a molecular weight of 592.74 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is sourced from PubChem (CID 166709627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).