(2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C30H28F2N6O4 — CID 156778143

About (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156778143) has the molecular formula C30H28F2N6O4 and a molecular weight of 574.59 g/mol. Its IUPAC name is (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156778143
• Molecular Formula: C30H28F2N6O4
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc2oc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C30H28F2N6O4/c1-41-25-14-26-22(12-17(25)16-36-9-2-5-24(36)30(39)40)34-29(42-26)20-15-33-38-11-8-27(35-28(20)38)37-10-3-4-23(37)19-13-18(31)6-7-21(19)32/h6-8,11-15,23-24H,2-5,9-10,16H2,1H3,(H,39,40)/t23-,24+/m1/s1
• InChIKey: ZTWCWKGOAJCVIS-RPWUZVMVSA-N
• XLogP: 5.21
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156778143) is (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1cc2oc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1CN1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZTWCWKGOAJCVIS-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-41-25-14-26-22(12-17(25)16-36-9-2-5-24(36)30(39)40)34-29(42-26)20-15-33-38-11-8-27(35-28(20)38)37-10-3-4-23(37)19-13-18(31)6-7-21(19)32/h6-8,11-15,23-24H,2-5,9-10,16H2,1H3,(H,39,40)/t23-,24+/m1/s1.

What are the key properties of (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156778143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).