5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C31H33F2N9O2 — CID 134455657

IUPAC5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCC4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ccn(C)n1
InChIInChI=1S/C31H33F2N9O2/c1-40-15-12-21(39-40)20-7-5-8-22(28(20)43-2)35-23-17-25(36-24-11-10-19(18-34-24)41-13-6-14-41)37-30-27(23)38-31(29(32)33)42(30)26-9-3-4-16-44-26/h5,7-8,10-12,15,17-18,26,29H,3-4,6,9,13-14,16H2,1-2H3,(H2,34,35,36,37)
InChIKeyZRNKPLWOSWOECU-UHFFFAOYSA-N
MW601.66 g/mol
LogP6.57
Rot. Bonds9

About 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455657) has the molecular formula C31H33F2N9O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455657
Molecular FormulaC31H33F2N9O2
Molecular Weight601.66 g/mol
Exact Mass601.27
IUPAC Name5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCC4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ccn(C)n1
InChIInChI=1S/C31H33F2N9O2/c1-40-15-12-21(39-40)20-7-5-8-22(28(20)43-2)35-23-17-25(36-24-11-10-19(18-34-24)41-13-6-14-41)37-30-27(23)38-31(29(32)33)42(30)26-9-3-4-16-44-26/h5,7-8,10-12,15,17-18,26,29H,3-4,6,9,13-14,16H2,1-2H3,(H2,34,35,36,37)
InChIKeyZRNKPLWOSWOECU-UHFFFAOYSA-N
XLogP6.57
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455657) is 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is COc1c(Nc2cc(Nc3ccc(N4CCC4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ccn(C)n1.
What is the InChIKey of 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is ZRNKPLWOSWOECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N9O2/c1-40-15-12-21(39-40)20-7-5-8-22(28(20)43-2)35-23-17-25(36-24-11-10-19(18-34-24)41-13-6-14-41)37-30-27(23)38-31(29(32)33)42(30)26-9-3-4-16-44-26/h5,7-8,10-12,15,17-18,26,29H,3-4,6,9,13-14,16H2,1-2H3,(H2,34,35,36,37).
What are the key properties of 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 601.66 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[5-(azetidin-1-yl)-2-pyridinyl]-2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).