2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C23H25F2N7O3S — CID 134455746

IUPAC2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCn1cncc1-c1ccc(Nc2cc(N)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N7O3S/c1-31-12-27-11-16(31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(26)29-22-20(15)30-23(21(24)25)32(22)19-5-3-4-8-35-19/h6-7,9-12,19,21H,3-5,8H2,1-2H3,(H3,26,28,29)
InChIKeyKAIPXBFWGQIWTJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.20
Rot. Bonds6

About 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455746) has the molecular formula C23H25F2N7O3S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455746
Molecular FormulaC23H25F2N7O3S
Molecular Weight517.56 g/mol
Exact Mass517.17
IUPAC Name2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCn1cncc1-c1ccc(Nc2cc(N)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N7O3S/c1-31-12-27-11-16(31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(26)29-22-20(15)30-23(21(24)25)32(22)19-5-3-4-8-35-19/h6-7,9-12,19,21H,3-5,8H2,1-2H3,(H3,26,28,29)
InChIKeyKAIPXBFWGQIWTJ-UHFFFAOYSA-N
XLogP4.20
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455746) is 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cn1cncc1-c1ccc(Nc2cc(N)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is KAIPXBFWGQIWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O3S/c1-31-12-27-11-16(31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(26)29-22-20(15)30-23(21(24)25)32(22)19-5-3-4-8-35-19/h6-7,9-12,19,21H,3-5,8H2,1-2H3,(H3,26,28,29).
What are the key properties of 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 517.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).