4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

C40H42FN5O3S — CID 175274816

IUPAC4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc3c(s2)CCN(c2ccc(F)cc2)C3)C1
InChIInChI=1S/C40H42FN5O3S/c1-40(2)14-11-28(34(21-40)36-20-29-24-45(16-13-35(29)50-36)31-9-5-30(41)6-10-31)23-44-17-18-46(32-7-3-26(4-8-32)39(47)48)37(25-44)49-33-19-27-12-15-42-38(27)43-22-33/h3-10,12,15,19-20,22,37H,11,13-14,16-18,21,23-25H2,1-2H3,(H,42,43)(H,47,48)
InChIKeyBJHWKDRRXNPXJN-UHFFFAOYSA-N
MW691.87 g/mol
LogP8.22
Rot. Bonds8

About 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (PubChem CID 175274816) has the molecular formula C40H42FN5O3S and a molecular weight of 691.87 g/mol. Its IUPAC name is 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
PubChem CID175274816
Molecular FormulaC40H42FN5O3S
Molecular Weight691.87 g/mol
Exact Mass691.30
IUPAC Name4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc3c(s2)CCN(c2ccc(F)cc2)C3)C1
InChIInChI=1S/C40H42FN5O3S/c1-40(2)14-11-28(34(21-40)36-20-29-24-45(16-13-35(29)50-36)31-9-5-30(41)6-10-31)23-44-17-18-46(32-7-3-26(4-8-32)39(47)48)37(25-44)49-33-19-27-12-15-42-38(27)43-22-33/h3-10,12,15,19-20,22,37H,11,13-14,16-18,21,23-25H2,1-2H3,(H,42,43)(H,47,48)
InChIKeyBJHWKDRRXNPXJN-UHFFFAOYSA-N
XLogP8.22
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
CID 175274815
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
CID 175155648
methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896762
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
methyl 4-[4-[[2-[4-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 171585939
5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146258952
4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 146404152
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide
CID 157028924
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (CID 175274816) is 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)=C(c2cc3c(s2)CCN(c2ccc(F)cc2)C3)C1.
What is the InChIKey of 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
The InChIKey is BJHWKDRRXNPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN5O3S/c1-40(2)14-11-28(34(21-40)36-20-29-24-45(16-13-35(29)50-36)31-9-5-30(41)6-10-31)23-44-17-18-46(32-7-3-26(4-8-32)39(47)48)37(25-44)49-33-19-27-12-15-42-38(27)43-22-33/h3-10,12,15,19-20,22,37H,11,13-14,16-18,21,23-25H2,1-2H3,(H,42,43)(H,47,48).
What are the key properties of 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?
4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid has a molecular weight of 691.87 g/mol, XLogP of 8.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[5-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 175274816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).