4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

C26H28ClFN4O2 — CID 139407135

IUPAC4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28ClFN4O2/c1-15(17-4-3-5-19(27)12-17)31-26(33)21-11-8-18(13-22(21)28)24-25(29)30-14-23(32-24)16-6-9-20(34-2)10-7-16/h3-5,8,11-16,20H,6-7,9-10H2,1-2H3,(H2,29,30)(H,31,33)/t15-,16?,20?/m1/s1
InChIKeyMAOPIUVHYJHYIQ-LSWWBPAMSA-N
MW482.99 g/mol
LogP5.68
Rot. Bonds6

About 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (PubChem CID 139407135) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
PubChem CID139407135
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28ClFN4O2/c1-15(17-4-3-5-19(27)12-17)31-26(33)21-11-8-18(13-22(21)28)24-25(29)30-14-23(32-24)16-6-9-20(34-2)10-7-16/h3-5,8,11-16,20H,6-7,9-10H2,1-2H3,(H2,29,30)(H,31,33)/t15-,16?,20?/m1/s1
InChIKeyMAOPIUVHYJHYIQ-LSWWBPAMSA-N
XLogP5.68
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
CID 118054553
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118046935
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-(1-hydroxypropan-2-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 159531781
tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
CID 118054654
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045718
4-[2-amino-5-(1-methyl-6-oxopiperidin-3-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 123884370
methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 159399709

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (CID 139407135) is 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)c(F)c3)n2)CC1.
What is the InChIKey of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The InChIKey is MAOPIUVHYJHYIQ-LSWWBPAMSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-15(17-4-3-5-19(27)12-17)31-26(33)21-11-8-18(13-22(21)28)24-25(29)30-14-23(32-24)16-6-9-20(34-2)10-7-16/h3-5,8,11-16,20H,6-7,9-10H2,1-2H3,(H2,29,30)(H,31,33)/t15-,16?,20?/m1/s1.
What are the key properties of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide has a molecular weight of 482.99 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 139407135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).