7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

C23H21F3N6O2S — CID 134455968

IUPAC7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1nc2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C23H21F3N6O2S/c1-12-27-21-16(29-15-9-8-14(13-6-7-13)10-17(15)35(2,33)34)11-20(32-22(21)28-12)31-19-5-3-4-18(30-19)23(24,25)26/h3-5,8-11,13H,6-7H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyYHIIQRMRJHEMBY-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.45
Rot. Bonds6

About 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455968) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455968
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1nc2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C23H21F3N6O2S/c1-12-27-21-16(29-15-9-8-14(13-6-7-13)10-17(15)35(2,33)34)11-20(32-22(21)28-12)31-19-5-3-4-18(30-19)23(24,25)26/h3-5,8-11,13H,6-7H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyYHIIQRMRJHEMBY-UHFFFAOYSA-N
XLogP5.45
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455968) is 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is Cc1nc2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2[nH]1.
What is the InChIKey of 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is YHIIQRMRJHEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-12-27-21-16(29-15-9-8-14(13-6-7-13)10-17(15)35(2,33)34)11-20(32-22(21)28-12)31-19-5-3-4-18(30-19)23(24,25)26/h3-5,8-11,13H,6-7H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 502.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-methyl-5-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).