4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

C26H27F3N4O3 — CID 118046538

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)F)c2)c(F)c1
InChIInChI=1S/C26H27F3N4O3/c27-20-11-16(23-25(30)31-12-21(32-23)14-4-7-18(35)8-5-14)6-9-19(20)26(36)33-22(13-34)15-2-1-3-17(10-15)24(28)29/h1-3,6,9-12,14,18,22,24,34-35H,4-5,7-8,13H2,(H2,30,31)(H,33,36)/t14?,18?,22-/m1/s1
InChIKeyIHSYOUVMZWMPHE-RMKQUTBESA-N
MW500.52 g/mol
LogP4.28
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046538) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046538
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)F)c2)c(F)c1
InChIInChI=1S/C26H27F3N4O3/c27-20-11-16(23-25(30)31-12-21(32-23)14-4-7-18(35)8-5-14)6-9-19(20)26(36)33-22(13-34)15-2-1-3-17(10-15)24(28)29/h1-3,6,9-12,14,18,22,24,34-35H,4-5,7-8,13H2,(H2,30,31)(H,33,36)/t14?,18?,22-/m1/s1
InChIKeyIHSYOUVMZWMPHE-RMKQUTBESA-N
XLogP4.28
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118046538) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(C(F)F)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is IHSYOUVMZWMPHE-RMKQUTBESA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-20-11-16(23-25(30)31-12-21(32-23)14-4-7-18(35)8-5-14)6-9-19(20)26(36)33-22(13-34)15-2-1-3-17(10-15)24(28)29/h1-3,6,9-12,14,18,22,24,34-35H,4-5,7-8,13H2,(H2,30,31)(H,33,36)/t14?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 500.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).