1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid

C42H27Cl2F4N5O6 — CID 123692724

IUPAC1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3cc(-c4ccc5c(N6CCC(C(=O)O)CC6)nc(C(=O)c6c(Cl)cccc6Cl)n5c4)ccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C42H27Cl2F4N5O6/c43-28-4-3-5-29(44)33(28)36(55)39-50-37(51-16-13-21(14-17-51)40(56)57)32-12-9-24(20-53(32)39)22-8-11-27(42(46,47)48)26(18-22)35(54)38-49-34(31-6-1-2-15-52(31)38)25-10-7-23(41(58)59)19-30(25)45/h1-12,15,18-21H,13-14,16-17H2,(H,56,57)(H,58,59)
InChIKeyQKGZZETUOUIKJW-UHFFFAOYSA-N
MW844.61 g/mol
LogP9.24
Rot. Bonds9

About 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid

1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid (PubChem CID 123692724) has the molecular formula C42H27Cl2F4N5O6 and a molecular weight of 844.61 g/mol. Its IUPAC name is 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid
PubChem CID123692724
Molecular FormulaC42H27Cl2F4N5O6
Molecular Weight844.61 g/mol
Exact Mass843.13
IUPAC Name1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3cc(-c4ccc5c(N6CCC(C(=O)O)CC6)nc(C(=O)c6c(Cl)cccc6Cl)n5c4)ccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C42H27Cl2F4N5O6/c43-28-4-3-5-29(44)33(28)36(55)39-50-37(51-16-13-21(14-17-51)40(56)57)32-12-9-24(20-53(32)39)22-8-11-27(42(46,47)48)26(18-22)35(54)38-49-34(31-6-1-2-15-52(31)38)25-10-7-23(41(58)59)19-30(25)45/h1-12,15,18-21H,13-14,16-17H2,(H,56,57)(H,58,59)
InChIKeyQKGZZETUOUIKJW-UHFFFAOYSA-N
XLogP9.24
TPSA146.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.61
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

Aminoimidazo[1,2-a]pyridine deriv. 36
CID 5330622
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
CID 117964962
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 117964978
4-[6-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
CID 122184171
US9550771, Example 9
CID 117964993
US9550771, Example 3
CID 122529829
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
CID 122184172
US9550771, Example 8
CID 117964991
US9550771, Example 32
CID 117964966
US9550771, Example 1
CID 117964982
US9550771, Example 34
CID 122529831
US9550771, Example 46
CID 122529852

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid (CID 123692724) is 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid is O=C(O)c1ccc(-c2nc(C(=O)c3cc(-c4ccc5c(N6CCC(C(=O)O)CC6)nc(C(=O)c6c(Cl)cccc6Cl)n5c4)ccc3C(F)(F)F)n3ccccc23)c(F)c1.
What is the InChIKey of 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid?
The InChIKey is QKGZZETUOUIKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27Cl2F4N5O6/c43-28-4-3-5-29(44)33(28)36(55)39-50-37(51-16-13-21(14-17-51)40(56)57)32-12-9-24(20-53(32)39)22-8-11-27(42(46,47)48)26(18-22)35(54)38-49-34(31-6-1-2-15-52(31)38)25-10-7-23(41(58)59)19-30(25)45/h1-12,15,18-21H,13-14,16-17H2,(H,56,57)(H,58,59).
What are the key properties of 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid?
1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid has a molecular weight of 844.61 g/mol, XLogP of 9.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[1-(4-carboxy-2-fluorophenyl)imidazo[1,5-a]pyridine-3-carbonyl]-4-(trifluoromethyl)phenyl]-3-(2,6-dichlorobenzoyl)imidazo[1,5-a]pyridin-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123692724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).