2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid

C28H29F4N3O5 — CID 147398817

IUPAC2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C(F)F)cc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H29F4N3O5/c1-15-3-8-19-21(34(15)27(38)39-2)9-10-22-24(19)33-23(35(22)18-12-28(31,32)14-40-13-18)11-20(26(36)37)16-4-6-17(7-5-16)25(29)30/h4-7,9-10,15,18,20,25H,3,8,11-14H2,1-2H3,(H,36,37)/t15-,18?,20?/m0/s1
InChIKeyDOILTVIYSYZHCF-IJNIYJAUSA-N
MW563.55 g/mol
LogP5.89
Rot. Bonds6

About 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid

2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (PubChem CID 147398817) has the molecular formula C28H29F4N3O5 and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
PubChem CID147398817
Molecular FormulaC28H29F4N3O5
Molecular Weight563.55 g/mol
Exact Mass563.20
IUPAC Name2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C(F)F)cc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H29F4N3O5/c1-15-3-8-19-21(34(15)27(38)39-2)9-10-22-24(19)33-23(35(22)18-12-28(31,32)14-40-13-18)11-20(26(36)37)16-4-6-17(7-5-16)25(29)30/h4-7,9-10,15,18,20,25H,3,8,11-14H2,1-2H3,(H,36,37)/t15-,18?,20?/m0/s1
InChIKeyDOILTVIYSYZHCF-IJNIYJAUSA-N
XLogP5.89
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid with MolForge

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Related Compounds

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CID 56949517
Bilastine
CID 185460
2-(difluoromethyl)-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid
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6-(4-morpholinyl)-1-(1-naphthalenylmethyl)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid
CID 56960130
US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 447
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US11292791, Example 594
CID 138479591
US11292791, Example 405
CID 142546347
US11292791, Example 407
CID 146685838
US11292791, Example 432
CID 146704342
US11292791, Example 502
CID 146913625

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (CID 147398817) is 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C(F)F)cc4)n3C3COCC(F)(F)C3)c2CC[C@@H]1C.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
The InChIKey is DOILTVIYSYZHCF-IJNIYJAUSA-N. The full InChI is InChI=1S/C28H29F4N3O5/c1-15-3-8-19-21(34(15)27(38)39-2)9-10-22-24(19)33-23(35(22)18-12-28(31,32)14-40-13-18)11-20(26(36)37)16-4-6-17(7-5-16)25(29)30/h4-7,9-10,15,18,20,25H,3,8,11-14H2,1-2H3,(H,36,37)/t15-,18?,20?/m0/s1.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?
2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid has a molecular weight of 563.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-3-[(7S)-3-(5,5-difluorooxan-3-yl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is sourced from PubChem (CID 147398817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).