4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide

C22H27FN4O2 — CID 134503773

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
SMILESCC[C@H]1C[C@@H]1NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F
InChIInChI=1S/C22H27FN4O2/c1-2-12-10-18(12)27-22(29)16-8-5-14(9-17(16)23)20-21(24)25-11-19(26-20)13-3-6-15(28)7-4-13/h5,8-9,11-13,15,18,28H,2-4,6-7,10H2,1H3,(H2,24,25)(H,27,29)/t12-,13?,15?,18-/m0/s1
InChIKeySMFRJTIUAXYBBE-LGUDKLFXSA-N
MW398.48 g/mol
LogP3.41
Rot. Bonds5

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide (PubChem CID 134503773) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
PubChem CID134503773
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
SMILESCC[C@H]1C[C@@H]1NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F
InChIInChI=1S/C22H27FN4O2/c1-2-12-10-18(12)27-22(29)16-8-5-14(9-17(16)23)20-21(24)25-11-19(26-20)13-3-6-15(28)7-4-13/h5,8-9,11-13,15,18,28H,2-4,6-7,10H2,1H3,(H2,24,25)(H,27,29)/t12-,13?,15?,18-/m0/s1
InChIKeySMFRJTIUAXYBBE-LGUDKLFXSA-N
XLogP3.41
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
CID 118046404
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
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045534
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide
CID 159704018
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045407
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045554

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide (CID 134503773) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide is CC[C@H]1C[C@@H]1NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide?
The InChIKey is SMFRJTIUAXYBBE-LGUDKLFXSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-2-12-10-18(12)27-22(29)16-8-5-14(9-17(16)23)20-21(24)25-11-19(26-20)13-3-6-15(28)7-4-13/h5,8-9,11-13,15,18,28H,2-4,6-7,10H2,1H3,(H2,24,25)(H,27,29)/t12-,13?,15?,18-/m0/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide is sourced from PubChem (CID 134503773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).