5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

C20H23F2N5O3S — CID 134455363

IUPAC5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOCc1ccc(Nc2cc(NCC3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H23F2N5O3S/c1-30-10-12-5-6-13(15(7-12)31(2,28)29)24-14-8-16(23-9-11-3-4-11)25-19-17(14)26-20(27-19)18(21)22/h5-8,11,18H,3-4,9-10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyWFOQBPUCPCCMMX-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.01
Rot. Bonds9

About 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455363) has the molecular formula C20H23F2N5O3S and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455363
Molecular FormulaC20H23F2N5O3S
Molecular Weight451.50 g/mol
Exact Mass451.15
IUPAC Name5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOCc1ccc(Nc2cc(NCC3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H23F2N5O3S/c1-30-10-12-5-6-13(15(7-12)31(2,28)29)24-14-8-16(23-9-11-3-4-11)25-19-17(14)26-20(27-19)18(21)22/h5-8,11,18H,3-4,9-10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyWFOQBPUCPCCMMX-UHFFFAOYSA-N
XLogP4.01
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455363) is 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is COCc1ccc(Nc2cc(NCC3CC3)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1.
What is the InChIKey of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is WFOQBPUCPCCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3S/c1-30-10-12-5-6-13(15(7-12)31(2,28)29)24-14-8-16(23-9-11-3-4-11)25-19-17(14)26-20(27-19)18(21)22/h5-8,11,18H,3-4,9-10H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 451.50 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopropylmethyl)-2-(difluoromethyl)-7-N-[4-(methoxymethyl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).