4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide

C26H29FN4O3S — CID 118045472

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1
InChIInChI=1S/C26H29FN4O3S/c1-35-19-4-2-3-16(11-19)23(14-32)31-26(34)20-10-7-17(12-21(20)27)24-25(28)29-13-22(30-24)15-5-8-18(33)9-6-15/h2-4,7,10-13,15,18,23,32-33H,5-6,8-9,14H2,1H3,(H2,28,29)(H,31,34)/t15?,18?,23-/m1/s1
InChIKeySMASKSZEBRMKNU-MXGUKEDJSA-N
MW496.61 g/mol
LogP4.07
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 118045472) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
PubChem CID118045472
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1
InChIInChI=1S/C26H29FN4O3S/c1-35-19-4-2-3-16(11-19)23(14-32)31-26(34)20-10-7-17(12-21(20)27)24-25(28)29-13-22(30-24)15-5-8-18(33)9-6-15/h2-4,7,10-13,15,18,23,32-33H,5-6,8-9,14H2,1H3,(H2,28,29)(H,31,34)/t15?,18?,23-/m1/s1
InChIKeySMASKSZEBRMKNU-MXGUKEDJSA-N
XLogP4.07
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (CID 118045472) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is SMASKSZEBRMKNU-MXGUKEDJSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-35-19-4-2-3-16(11-19)23(14-32)31-26(34)20-10-7-17(12-21(20)27)24-25(28)29-13-22(30-24)15-5-8-18(33)9-6-15/h2-4,7,10-13,15,18,23,32-33H,5-6,8-9,14H2,1H3,(H2,28,29)(H,31,34)/t15?,18?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).