benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C36H36F5N5O5 — CID 142504212

About benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 142504212) has the molecular formula C36H36F5N5O5 and a molecular weight of 713.70 g/mol. Its IUPAC name is benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 142504212
• Molecular Formula: C36H36F5N5O5
• Molecular Weight: 713.70 g/mol
• Exact Mass: 713.26
• IUPAC Name: benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
• SMILES: CN(Cc1cc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OC(F)F)cc4)CCC(F)(F)CC3)ccc2[nH]1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H36F5N5O5/c1-45(34(49)50-21-22-5-3-2-4-6-22)20-25-18-28-27(42-25)11-12-30(43-28)44-31(47)29-17-24(37)19-46(29)32(48)35(13-15-36(40,41)16-14-35)23-7-9-26(10-8-23)51-33(38)39/h2-12,18,24,29,33,42H,13-17,19-21H2,1H3,(H,43,44,47)/t24-,29-/m1/s1
• InChIKey: CLEOLKGBVNQLPA-FUFSCUOVSA-N
• XLogP: 6.96
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 142504212) is benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OC(F)F)cc4)CCC(F)(F)CC3)ccc2[nH]1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is CLEOLKGBVNQLPA-FUFSCUOVSA-N. The full InChI is InChI=1S/C36H36F5N5O5/c1-45(34(49)50-21-22-5-3-2-4-6-22)20-25-18-28-27(42-25)11-12-30(43-28)44-31(47)29-17-24(37)19-46(29)32(48)35(13-15-36(40,41)16-14-35)23-7-9-26(10-8-23)51-33(38)39/h2-12,18,24,29,33,42H,13-17,19-21H2,1H3,(H,43,44,47)/t24-,29-/m1/s1.

What are the key properties of benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?

benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 713.70 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 142504212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).