1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C44H35ClF2N12O4 — CID 134319062

IUPAC1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@H](c2cccc(-c3nc(-n4ccnn4)c4[nH]cc(C(=O)C(=O)N5CCCC(c6ccc(Cl)cc6)C5)c4c3F)c2)C1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C44H35ClF2N12O4/c45-29-10-8-24(9-11-29)27-6-2-14-56(22-27)44(63)40(61)31-20-49-38-34(31)35(47)36(53-42(38)59-17-13-52-55-59)26-5-1-4-25(18-26)28-7-3-15-57(23-28)43(62)39(60)30-19-48-37-33(30)32(46)21-50-41(37)58-16-12-51-54-58/h1,4-5,8-13,16-21,27-28,48-49H,2-3,6-7,14-15,22-23H2/t27?,28-/m0/s1
InChIKeyAWXRKLGKRKSBNQ-CPRJBALCSA-N
MW869.29 g/mol
LogP6.38
Rot. Bonds9

About 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 134319062) has the molecular formula C44H35ClF2N12O4 and a molecular weight of 869.29 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID134319062
Molecular FormulaC44H35ClF2N12O4
Molecular Weight869.29 g/mol
Exact Mass868.26
IUPAC Name1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@H](c2cccc(-c3nc(-n4ccnn4)c4[nH]cc(C(=O)C(=O)N5CCCC(c6ccc(Cl)cc6)C5)c4c3F)c2)C1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C44H35ClF2N12O4/c45-29-10-8-24(9-11-29)27-6-2-14-56(22-27)44(63)40(61)31-20-49-38-34(31)35(47)36(53-42(38)59-17-13-52-55-59)26-5-1-4-25(18-26)28-7-3-15-57(23-28)43(62)39(60)30-19-48-37-33(30)32(46)21-50-41(37)58-16-12-51-54-58/h1,4-5,8-13,16-21,27-28,48-49H,2-3,6-7,14-15,22-23H2/t27?,28-/m0/s1
InChIKeyAWXRKLGKRKSBNQ-CPRJBALCSA-N
XLogP6.38
TPSA193.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.29
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 134319062) is 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCC[C@H](c2cccc(-c3nc(-n4ccnn4)c4[nH]cc(C(=O)C(=O)N5CCCC(c6ccc(Cl)cc6)C5)c4c3F)c2)C1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is AWXRKLGKRKSBNQ-CPRJBALCSA-N. The full InChI is InChI=1S/C44H35ClF2N12O4/c45-29-10-8-24(9-11-29)27-6-2-14-56(22-27)44(63)40(61)31-20-49-38-34(31)35(47)36(53-42(38)59-17-13-52-55-59)26-5-1-4-25(18-26)28-7-3-15-57(23-28)43(62)39(60)30-19-48-37-33(30)32(46)21-50-41(37)58-16-12-51-54-58/h1,4-5,8-13,16-21,27-28,48-49H,2-3,6-7,14-15,22-23H2/t27?,28-/m0/s1.
What are the key properties of 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 869.29 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[3-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]phenyl]piperidin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 134319062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).