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

C28H33F4N5O4S — CID 134456235

IUPAC5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(NCC2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H33F4N5O4S/c1-42(38,39)21-12-17(20-9-10-28(31,32)15-41-20)7-8-18(21)34-19-13-22(33-14-16-5-6-16)35-26-24(19)36-27(25(29)30)37(26)23-4-2-3-11-40-23/h7-8,12-13,16,20,23,25H,2-6,9-11,14-15H2,1H3,(H2,33,34,35)
InChIKeyHVEYOFXDOOHMDV-UHFFFAOYSA-N
MW611.66 g/mol
LogP6.52
Rot. Bonds9

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

5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456235) has the molecular formula C28H33F4N5O4S and a molecular weight of 611.66 g/mol. Its IUPAC name is 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456235
Molecular FormulaC28H33F4N5O4S
Molecular Weight611.66 g/mol
Exact Mass611.22
IUPAC Name5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(NCC2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H33F4N5O4S/c1-42(38,39)21-12-17(20-9-10-28(31,32)15-41-20)7-8-18(21)34-19-13-22(33-14-16-5-6-16)35-26-24(19)36-27(25(29)30)37(26)23-4-2-3-11-40-23/h7-8,12-13,16,20,23,25H,2-6,9-11,14-15H2,1H3,(H2,33,34,35)
InChIKeyHVEYOFXDOOHMDV-UHFFFAOYSA-N
XLogP6.52
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-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-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456235) is 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(NCC2CC2)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is HVEYOFXDOOHMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N5O4S/c1-42(38,39)21-12-17(20-9-10-28(31,32)15-41-20)7-8-18(21)34-19-13-22(33-14-16-5-6-16)35-26-24(19)36-27(25(29)30)37(26)23-4-2-3-11-40-23/h7-8,12-13,16,20,23,25H,2-6,9-11,14-15H2,1H3,(H2,33,34,35).
What are the key properties of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 611.66 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).