4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C50H54Cl2F2N10O4 — CID 157093094

IUPAC4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/2C25H27ClFN5O2/c2*26-17-3-1-2-15(10-17)22(13-33)32-25(34)19-9-6-16(11-20(19)27)23-24(29)30-12-21(31-23)14-4-7-18(28)8-5-14/h2*1-3,6,9-12,14,18,22,33H,4-5,7-8,13,28H2,(H2,29,30)(H,32,34)/t2*14?,18?,22-/m11/s1
InChIKeyAEWYEFWDRRISMR-BKXWQZJNSA-N
MW967.95 g/mol
LogP7.93
Rot. Bonds12

About 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 157093094) has the molecular formula C50H54Cl2F2N10O4 and a molecular weight of 967.95 g/mol. Its IUPAC name is 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID157093094
Molecular FormulaC50H54Cl2F2N10O4
Molecular Weight967.95 g/mol
Exact Mass966.37
IUPAC Name4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/2C25H27ClFN5O2/c2*26-17-3-1-2-15(10-17)22(13-33)32-25(34)19-9-6-16(11-20(19)27)23-24(29)30-12-21(31-23)14-4-7-18(28)8-5-14/h2*1-3,6,9-12,14,18,22,33H,4-5,7-8,13,28H2,(H2,29,30)(H,32,34)/t2*14?,18?,22-/m11/s1
InChIKeyAEWYEFWDRRISMR-BKXWQZJNSA-N
XLogP7.93
TPSA254.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.95
LogP ≤ 57.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 118045223
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045257
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045331
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045467
(S)-4-(3-amino-6-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yl)-N-(1-(3-chlorophenyl)-2-(methylamino)ethyl)-2-fluorobenzamide
CID 118045495
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045505

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 157093094) is 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is AEWYEFWDRRISMR-BKXWQZJNSA-N. The full InChI is InChI=1S/2C25H27ClFN5O2/c2*26-17-3-1-2-15(10-17)22(13-33)32-25(34)19-9-6-16(11-20(19)27)23-24(29)30-12-21(31-23)14-4-7-18(28)8-5-14/h2*1-3,6,9-12,14,18,22,33H,4-5,7-8,13,28H2,(H2,29,30)(H,32,34)/t2*14?,18?,22-/m11/s1.
What are the key properties of 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 967.95 g/mol, XLogP of 7.93, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 157093094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).