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

C40H42F2N4O4S — CID 171585939

About 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

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 (PubChem CID 171585939) has the molecular formula C40H42F2N4O4S and a molecular weight of 712.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171585939
• Molecular Formula: C40H42F2N4O4S
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.29
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4cc(-c5c(F)cc([C@H](C)O)cc5F)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C40H42F2N4O4S/c1-24(47)27-16-33(41)37(34(42)17-27)28-18-36(51-23-28)32-20-40(2,3)9-7-26(32)22-45-11-13-46(14-12-45)29-5-6-31(39(48)49-4)35(19-29)50-30-15-25-8-10-43-38(25)44-21-30/h5-6,8,10,15-19,21,23-24,47H,7,9,11-14,20,22H2,1-4H3,(H,43,44)/t24-/m0/s1
• InChIKey: NLFQYJCCFCHRCP-DEOSSOPVSA-N
• XLogP: 8.99
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(N2CCN(CC3=C(c4cc(-c5c(F)cc([C@H](C)O)cc5F)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 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?

The InChIKey is NLFQYJCCFCHRCP-DEOSSOPVSA-N. The full InChI is InChI=1S/C40H42F2N4O4S/c1-24(47)27-16-33(41)37(34(42)17-27)28-18-36(51-23-28)32-20-40(2,3)9-7-26(32)22-45-11-13-46(14-12-45)29-5-6-31(39(48)49-4)35(19-29)50-30-15-25-8-10-43-38(25)44-21-30/h5-6,8,10,15-19,21,23-24,47H,7,9,11-14,20,22H2,1-4H3,(H,43,44)/t24-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 712.86 g/mol, XLogP of 8.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171585939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).