2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol

C48H54Cl2FN11O5 — CID 87462719

IUPAC2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol
SMILESCOc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2CCN1CCC(C(N)C2CC(O)CCN2CCCn2cc(-c3cc4c(Cl)c(F)cnc4[nH]3)c3nc(OC)c(OC)cc32)CC1
InChIInChI=1S/C48H54Cl2FN11O5/c1-64-39-21-37-43(57-47(39)66-3)30(35-20-29-41(50)33(51)23-54-46(29)56-35)24-61(37)12-5-11-60-15-9-27(63)18-36(60)42(52)26-7-13-59(14-8-26)16-17-62-25-31(34-19-28-32(49)6-10-53-45(28)55-34)44-38(62)22-40(65-2)48(58-44)67-4/h6,10,19-27,36,42,63H,5,7-9,11-18,52H2,1-4H3,(H,53,55)(H,54,56)
InChIKeyYNCKDRCHPXPIBE-UHFFFAOYSA-N
MW954.94 g/mol
LogP7.91
Rot. Bonds15

About 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol

2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol (PubChem CID 87462719) has the molecular formula C48H54Cl2FN11O5 and a molecular weight of 954.94 g/mol. Its IUPAC name is 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol.

Molecular Properties

Compound Name2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol
PubChem CID87462719
Molecular FormulaC48H54Cl2FN11O5
Molecular Weight954.94 g/mol
Exact Mass953.37
IUPAC Name2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol
SMILESCOc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2CCN1CCC(C(N)C2CC(O)CCN2CCCn2cc(-c3cc4c(Cl)c(F)cnc4[nH]3)c3nc(OC)c(OC)cc32)CC1
InChIInChI=1S/C48H54Cl2FN11O5/c1-64-39-21-37-43(57-47(39)66-3)30(35-20-29-41(50)33(51)23-54-46(29)56-35)24-61(37)12-5-11-60-15-9-27(63)18-36(60)42(52)26-7-13-59(14-8-26)16-17-62-25-31(34-19-28-32(49)6-10-53-45(28)55-34)44-38(62)22-40(65-2)48(58-44)67-4/h6,10,19-27,36,42,63H,5,7-9,11-18,52H2,1-4H3,(H,53,55)(H,54,56)
InChIKeyYNCKDRCHPXPIBE-UHFFFAOYSA-N
XLogP7.91
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.94
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol?
The IUPAC name of 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol (CID 87462719) is 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol.
What is the SMILES notation for 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol?
The canonical SMILES for 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol is COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2CCN1CCC(C(N)C2CC(O)CCN2CCCn2cc(-c3cc4c(Cl)c(F)cnc4[nH]3)c3nc(OC)c(OC)cc32)CC1.
What is the InChIKey of 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol?
The InChIKey is YNCKDRCHPXPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54Cl2FN11O5/c1-64-39-21-37-43(57-47(39)66-3)30(35-20-29-41(50)33(51)23-54-46(29)56-35)24-61(37)12-5-11-60-15-9-27(63)18-36(60)42(52)26-7-13-59(14-8-26)16-17-62-25-31(34-19-28-32(49)6-10-53-45(28)55-34)44-38(62)22-40(65-2)48(58-44)67-4/h6,10,19-27,36,42,63H,5,7-9,11-18,52H2,1-4H3,(H,53,55)(H,54,56).
What are the key properties of 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol?
2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol has a molecular weight of 954.94 g/mol, XLogP of 7.91, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methyl]-1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]piperidin-4-ol is sourced from PubChem (CID 87462719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).