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

C30H31F2N7O3S — CID 134455748

IUPAC5-N-benzyl-2-(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(NCc3ccccc3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C30H31F2N7O3S/c1-38-18-33-17-23(38)20-11-12-21(24(14-20)43(2,40)41)35-22-15-25(34-16-19-8-4-3-5-9-19)36-29-27(22)37-30(28(31)32)39(29)26-10-6-7-13-42-26/h3-5,8-9,11-12,14-15,17-18,26,28H,6-7,10,13,16H2,1-2H3,(H2,34,35,36)
InChIKeyMQIKXTSNVONJQC-UHFFFAOYSA-N
MW607.69 g/mol
LogP6.23
Rot. Bonds9

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

5-N-benzyl-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 134455748) has the molecular formula C30H31F2N7O3S and a molecular weight of 607.69 g/mol. Its IUPAC name is 5-N-benzyl-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 Name5-N-benzyl-2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455748
Molecular FormulaC30H31F2N7O3S
Molecular Weight607.69 g/mol
Exact Mass607.22
IUPAC Name5-N-benzyl-2-(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(NCc3ccccc3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C30H31F2N7O3S/c1-38-18-33-17-23(38)20-11-12-21(24(14-20)43(2,40)41)35-22-15-25(34-16-19-8-4-3-5-9-19)36-29-27(22)37-30(28(31)32)39(29)26-10-6-7-13-42-26/h3-5,8-9,11-12,14-15,17-18,26,28H,6-7,10,13,16H2,1-2H3,(H2,34,35,36)
InChIKeyMQIKXTSNVONJQC-UHFFFAOYSA-N
XLogP6.23
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-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 5-N-benzyl-2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455748) is 5-N-benzyl-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 5-N-benzyl-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 5-N-benzyl-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(NCc3ccccc3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of 5-N-benzyl-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 MQIKXTSNVONJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O3S/c1-38-18-33-17-23(38)20-11-12-21(24(14-20)43(2,40)41)35-22-15-25(34-16-19-8-4-3-5-9-19)36-29-27(22)37-30(28(31)32)39(29)26-10-6-7-13-42-26/h3-5,8-9,11-12,14-15,17-18,26,28H,6-7,10,13,16H2,1-2H3,(H2,34,35,36).
What are the key properties of 5-N-benzyl-2-(difluoromethyl)-7-N-[4-(3-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-benzyl-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 607.69 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-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 134455748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).