6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C38H42ClFN8O2 — CID 146333247

IUPAC6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(C)(COc2cc(C3CC(C)(COc4ccnc5[nH]cc(-c6ccc(Cl)cc6F)c45)CCN3)nc3[nH]cc(-c4cn[nH]c4)c23)CC1
InChIInChI=1S/C38H42ClFN8O2/c1-37(8-12-48(3)13-9-37)21-50-32-15-29(47-36-33(32)26(19-44-36)23-17-45-46-18-23)30-16-38(2,7-11-41-30)22-49-31-6-10-42-35-34(31)27(20-43-35)25-5-4-24(39)14-28(25)40/h4-6,10,14-15,17-20,30,41H,7-9,11-13,16,21-22H2,1-3H3,(H,42,43)(H,44,47)(H,45,46)
InChIKeyILVONRCBYCYDOZ-UHFFFAOYSA-N
MW697.26 g/mol
LogP7.91
Rot. Bonds9

About 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146333247) has the molecular formula C38H42ClFN8O2 and a molecular weight of 697.26 g/mol. Its IUPAC name is 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146333247
Molecular FormulaC38H42ClFN8O2
Molecular Weight697.26 g/mol
Exact Mass696.31
IUPAC Name6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(C)(COc2cc(C3CC(C)(COc4ccnc5[nH]cc(-c6ccc(Cl)cc6F)c45)CCN3)nc3[nH]cc(-c4cn[nH]c4)c23)CC1
InChIInChI=1S/C38H42ClFN8O2/c1-37(8-12-48(3)13-9-37)21-50-32-15-29(47-36-33(32)26(19-44-36)23-17-45-46-18-23)30-16-38(2,7-11-41-30)22-49-31-6-10-42-35-34(31)27(20-43-35)25-5-4-24(39)14-28(25)40/h4-6,10,14-15,17-20,30,41H,7-9,11-13,16,21-22H2,1-3H3,(H,42,43)(H,44,47)(H,45,46)
InChIKeyILVONRCBYCYDOZ-UHFFFAOYSA-N
XLogP7.91
TPSA119.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.26
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 146333247) is 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is CN1CCC(C)(COc2cc(C3CC(C)(COc4ccnc5[nH]cc(-c6ccc(Cl)cc6F)c45)CCN3)nc3[nH]cc(-c4cn[nH]c4)c23)CC1.
What is the InChIKey of 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ILVONRCBYCYDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN8O2/c1-37(8-12-48(3)13-9-37)21-50-32-15-29(47-36-33(32)26(19-44-36)23-17-45-46-18-23)30-16-38(2,7-11-41-30)22-49-31-6-10-42-35-34(31)27(20-43-35)25-5-4-24(39)14-28(25)40/h4-6,10,14-15,17-20,30,41H,7-9,11-13,16,21-22H2,1-3H3,(H,42,43)(H,44,47)(H,45,46).
What are the key properties of 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 697.26 g/mol, XLogP of 7.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(4-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]-4-[(1,4-dimethylpiperidin-4-yl)methoxy]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146333247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).