methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

C19H22F2N4O3S — CID 51819682

IUPACmethyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O3S/c1-28-18(26)15(6-8-29-2)24-19(27)25-7-5-14-16(23-10-22-14)17(25)12-9-11(20)3-4-13(12)21/h3-4,9-10,15,17H,5-8H2,1-2H3,(H,22,23)(H,24,27)/t15-,17-/m1/s1
InChIKeyLEQYEYCENSRTNN-NVXWUHKLSA-N
MW424.47 g/mol
LogP2.64
Rot. Bonds6

About methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51819682) has the molecular formula C19H22F2N4O3S and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID51819682
Molecular FormulaC19H22F2N4O3S
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Namemethyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O3S/c1-28-18(26)15(6-8-29-2)24-19(27)25-7-5-14-16(23-10-22-14)17(25)12-9-11(20)3-4-13(12)21/h3-4,9-10,15,17H,5-8H2,1-2H3,(H,22,23)(H,24,27)/t15-,17-/m1/s1
InChIKeyLEQYEYCENSRTNN-NVXWUHKLSA-N
XLogP2.64
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (CID 51819682) is methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(F)ccc1F.
What is the InChIKey of methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LEQYEYCENSRTNN-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H22F2N4O3S/c1-28-18(26)15(6-8-29-2)24-19(27)25-7-5-14-16(23-10-22-14)17(25)12-9-11(20)3-4-13(12)21/h3-4,9-10,15,17H,5-8H2,1-2H3,(H,22,23)(H,24,27)/t15-,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 424.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).