2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C27H27F5N10O2 — CID 134455847

IUPAC2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C(F)(F)F)n(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C27H27F5N10O2/c1-40-13-33-24(39-40)14-7-6-8-15(22(14)43-3)34-16-11-18(35-19-12-17(27(30,31)32)41(2)38-19)36-25-21(16)37-26(23(28)29)42(25)20-9-4-5-10-44-20/h6-8,11-13,20,23H,4-5,9-10H2,1-3H3,(H2,34,35,36,38)
InChIKeyBKHFWRJDDMFOTA-UHFFFAOYSA-N
MW618.57 g/mol
LogP6.11
Rot. Bonds8

About 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455847) has the molecular formula C27H27F5N10O2 and a molecular weight of 618.57 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455847
Molecular FormulaC27H27F5N10O2
Molecular Weight618.57 g/mol
Exact Mass618.22
IUPAC Name2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C(F)(F)F)n(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C27H27F5N10O2/c1-40-13-33-24(39-40)14-7-6-8-15(22(14)43-3)34-16-11-18(35-19-12-17(27(30,31)32)41(2)38-19)36-25-21(16)37-26(23(28)29)42(25)20-9-4-5-10-44-20/h6-8,11-13,20,23H,4-5,9-10H2,1-3H3,(H2,34,35,36,38)
InChIKeyBKHFWRJDDMFOTA-UHFFFAOYSA-N
XLogP6.11
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455847) is 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is COc1c(Nc2cc(Nc3cc(C(F)(F)F)n(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ncn(C)n1.
What is the InChIKey of 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is BKHFWRJDDMFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N10O2/c1-40-13-33-24(39-40)14-7-6-8-15(22(14)43-3)34-16-11-18(35-19-12-17(27(30,31)32)41(2)38-19)36-25-21(16)37-26(23(28)29)42(25)20-9-4-5-10-44-20/h6-8,11-13,20,23H,4-5,9-10H2,1-3H3,(H2,34,35,36,38).
What are the key properties of 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 618.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-5-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).