(3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C37H40ClN7O5 — CID 166672790

About (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166672790) has the molecular formula C37H40ClN7O5 and a molecular weight of 698.22 g/mol. Its IUPAC name is (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 166672790
• Molecular Formula: C37H40ClN7O5
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.28
• IUPAC Name: (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(C[C@H](C)O)C3)cccc1-c1cncc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C
• InChI: InChI=1S/C37H40ClN7O5/c1-20(46)16-44-11-9-32-31(19-44)40-34(43(32)4)35(47)41-29-7-5-6-25(22(29)3)26-14-39-15-27(21(26)2)36-42-30-13-23(12-28(38)33(30)50-36)17-45-10-8-24(18-45)37(48)49/h5-7,12-15,20,24,46H,8-11,16-19H2,1-4H3,(H,41,47)(H,48,49)/t20-,24+/m0/s1
• InChIKey: ZGMMXSQNFBFPQM-GBXCKJPGSA-N
• XLogP: 5.46
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 166672790) is (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(C[C@H](C)O)C3)cccc1-c1cncc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C.

What is the InChIKey of (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZGMMXSQNFBFPQM-GBXCKJPGSA-N. The full InChI is InChI=1S/C37H40ClN7O5/c1-20(46)16-44-11-9-32-31(19-44)40-34(43(32)4)35(47)41-29-7-5-6-25(22(29)3)26-14-39-15-27(21(26)2)36-42-30-13-23(12-28(38)33(30)50-36)17-45-10-8-24(18-45)37(48)49/h5-7,12-15,20,24,46H,8-11,16-19H2,1-4H3,(H,41,47)(H,48,49)/t20-,24+/m0/s1.

What are the key properties of (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 698.22 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166672790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).