(2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H30ClF2N3O4 — CID 71209414

About (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209414) has the molecular formula C30H30ClF2N3O4 and a molecular weight of 570.04 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209414
• Molecular Formula: C30H30ClF2N3O4
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.19
• IUPAC Name: (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2Cl)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H30ClF2N3O4/c1-16-23(27(29(37)38)40-30(2,3)4)24(18-7-9-22-26(25(18)31)35(5)12-13-39-22)19-10-11-36(28(19)34-16)15-17-6-8-20(32)21(33)14-17/h6-11,14,27H,12-13,15H2,1-5H3,(H,37,38)/t27-/m0/s1
• InChIKey: JBNPAFRKBDVJOG-MHZLTWQESA-N
• XLogP: 6.76
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209414) is (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2Cl)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JBNPAFRKBDVJOG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30ClF2N3O4/c1-16-23(27(29(37)38)40-30(2,3)4)24(18-7-9-22-26(25(18)31)35(5)12-13-39-22)19-10-11-36(28(19)34-16)15-17-6-8-20(32)21(33)14-17/h6-11,14,27H,12-13,15H2,1-5H3,(H,37,38)/t27-/m0/s1.

What are the key properties of (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 570.04 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(5-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).