6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine

C38H33F3N12 — CID 137388840

IUPAC6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine
SMILESCn1cc(-c2ccc(C(F)F)nc2-c2cnc3c(c2)ncn3C2CCC(C)(Cn3cc(-c4c(F)ccnc4-c4cnc5c(c4)ncn5C)cn3)C2)cn1
InChIInChI=1S/C38H33F3N12/c1-38(19-52-18-25(16-48-52)32-28(39)7-9-42-34(32)23-11-30-36(43-14-23)50(2)20-45-30)8-6-26(12-38)53-21-46-31-10-22(13-44-37(31)53)33-27(24-15-47-51(3)17-24)4-5-29(49-33)35(40)41/h4-5,7,9-11,13-18,20-21,26,35H,6,8,12,19H2,1-3H3
InChIKeyKQOMOKZWIGNPHT-UHFFFAOYSA-N
MW714.76 g/mol
LogP7.61
Rot. Bonds8

About 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine

6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine (PubChem CID 137388840) has the molecular formula C38H33F3N12 and a molecular weight of 714.76 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine
PubChem CID137388840
Molecular FormulaC38H33F3N12
Molecular Weight714.76 g/mol
Exact Mass714.29
IUPAC Name6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine
SMILESCn1cc(-c2ccc(C(F)F)nc2-c2cnc3c(c2)ncn3C2CCC(C)(Cn3cc(-c4c(F)ccnc4-c4cnc5c(c4)ncn5C)cn3)C2)cn1
InChIInChI=1S/C38H33F3N12/c1-38(19-52-18-25(16-48-52)32-28(39)7-9-42-34(32)23-11-30-36(43-14-23)50(2)20-45-30)8-6-26(12-38)53-21-46-31-10-22(13-44-37(31)53)33-27(24-15-47-51(3)17-24)4-5-29(49-33)35(40)41/h4-5,7,9-11,13-18,20-21,26,35H,6,8,12,19H2,1-3H3
InChIKeyKQOMOKZWIGNPHT-UHFFFAOYSA-N
XLogP7.61
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine (CID 137388840) is 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine is Cn1cc(-c2ccc(C(F)F)nc2-c2cnc3c(c2)ncn3C2CCC(C)(Cn3cc(-c4c(F)ccnc4-c4cnc5c(c4)ncn5C)cn3)C2)cn1.
What is the InChIKey of 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine?
The InChIKey is KQOMOKZWIGNPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N12/c1-38(19-52-18-25(16-48-52)32-28(39)7-9-42-34(32)23-11-30-36(43-14-23)50(2)20-45-30)8-6-26(12-38)53-21-46-31-10-22(13-44-37(31)53)33-27(24-15-47-51(3)17-24)4-5-29(49-33)35(40)41/h4-5,7,9-11,13-18,20-21,26,35H,6,8,12,19H2,1-3H3.
What are the key properties of 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine?
6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine has a molecular weight of 714.76 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 137388840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).