(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C68H60F3N15O6 — CID 142462893

IUPAC(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1n1cc(C2CC3CCC2[C@H](n2ccc4cnc(-c5c[nH]c6ncc(F)cc56)nc42)[C@H]3C(=O)OCCC2CC3CCC2[C@H](C(=O)O)C3n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C68H60F3N15O6/c69-37-17-43-46(25-77-57(43)74-22-37)60-72-20-35-9-12-84(63(35)81-60)55-34-6-7-40(53(55)67(89)90)32(15-34)11-14-92-68(91)52-33-5-8-41(56(52)85-13-10-36-21-73-61(82-64(36)85)47-26-78-58-44(47)18-38(70)23-75-58)42(16-33)50-29-86(54-31-3-1-30(2-4-31)51(54)66(87)88)65-49(50)28-80-62(83-65)48-27-79-59-45(48)19-39(71)24-76-59/h9-10,12-13,17-34,40-42,51-56H,1-8,11,14-16H2,(H,74,77)(H,75,78)(H,76,79)(H,87,88)(H,89,90)/t30?,31?,32?,33?,34?,40?,41?,42?,51?,52-,53-,54?,55?,56-/m0/s1
InChIKeyUAMVXYXUTPVAMU-AFWIXZRJSA-N
MW1240.32 g/mol
LogP12.32
Rot. Bonds13

About (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142462893) has the molecular formula C68H60F3N15O6 and a molecular weight of 1240.32 g/mol. Its IUPAC name is (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142462893
Molecular FormulaC68H60F3N15O6
Molecular Weight1240.32 g/mol
Exact Mass1239.48
IUPAC Name(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1n1cc(C2CC3CCC2[C@H](n2ccc4cnc(-c5c[nH]c6ncc(F)cc56)nc42)[C@H]3C(=O)OCCC2CC3CCC2[C@H](C(=O)O)C3n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C68H60F3N15O6/c69-37-17-43-46(25-77-57(43)74-22-37)60-72-20-35-9-12-84(63(35)81-60)55-34-6-7-40(53(55)67(89)90)32(15-34)11-14-92-68(91)52-33-5-8-41(56(52)85-13-10-36-21-73-61(82-64(36)85)47-26-78-58-44(47)18-38(70)23-75-58)42(16-33)50-29-86(54-31-3-1-30(2-4-31)51(54)66(87)88)65-49(50)28-80-62(83-65)48-27-79-59-45(48)19-39(71)24-76-59/h9-10,12-13,17-34,40-42,51-56H,1-8,11,14-16H2,(H,74,77)(H,75,78)(H,76,79)(H,87,88)(H,89,90)/t30?,31?,32?,33?,34?,40?,41?,42?,51?,52-,53-,54?,55?,56-/m0/s1
InChIKeyUAMVXYXUTPVAMU-AFWIXZRJSA-N
XLogP12.32
TPSA279.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.32
LogP ≤ 512.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142462893) is (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1n1cc(C2CC3CCC2[C@H](n2ccc4cnc(-c5c[nH]c6ncc(F)cc56)nc42)[C@H]3C(=O)OCCC2CC3CCC2[C@H](C(=O)O)C3n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UAMVXYXUTPVAMU-AFWIXZRJSA-N. The full InChI is InChI=1S/C68H60F3N15O6/c69-37-17-43-46(25-77-57(43)74-22-37)60-72-20-35-9-12-84(63(35)81-60)55-34-6-7-40(53(55)67(89)90)32(15-34)11-14-92-68(91)52-33-5-8-41(56(52)85-13-10-36-21-73-61(82-64(36)85)47-26-78-58-44(47)18-38(70)23-75-58)42(16-33)50-29-86(54-31-3-1-30(2-4-31)51(54)66(87)88)65-49(50)28-80-62(83-65)48-27-79-59-45(48)19-39(71)24-76-59/h9-10,12-13,17-34,40-42,51-56H,1-8,11,14-16H2,(H,74,77)(H,75,78)(H,76,79)(H,87,88)(H,89,90)/t30?,31?,32?,33?,34?,40?,41?,42?,51?,52-,53-,54?,55?,56-/m0/s1.
What are the key properties of (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1240.32 g/mol, XLogP of 12.32, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142462893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).