2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone

C42H38F5N9O3 — CID 138678138

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.Nc1cnc(-c2ccc(-c3cccnc3C(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H20F4N4O.C20H18FN5O2/c1-21(2,3)30-20(31)16-9-13(22(24,25)26)5-7-14(16)12-4-6-15(17(23)8-12)18-10-29-19(27)11-28-18;21-16-10-13(3-4-15(16)17-11-25-18(22)12-24-17)14-2-1-5-23-19(14)20(27)26-6-8-28-9-7-26/h4-11H,1-3H3,(H2,27,29)(H,30,31);1-5,10-12H,6-9H2,(H2,22,25)
InChIKeySMSQYCWDCBUGTI-UHFFFAOYSA-N
MW811.82 g/mol
LogP7.48
Rot. Bonds6

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 138678138) has the molecular formula C42H38F5N9O3 and a molecular weight of 811.82 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID138678138
Molecular FormulaC42H38F5N9O3
Molecular Weight811.82 g/mol
Exact Mass811.30
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.Nc1cnc(-c2ccc(-c3cccnc3C(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H20F4N4O.C20H18FN5O2/c1-21(2,3)30-20(31)16-9-13(22(24,25)26)5-7-14(16)12-4-6-15(17(23)8-12)18-10-29-19(27)11-28-18;21-16-10-13(3-4-15(16)17-11-25-18(22)12-24-17)14-2-1-5-23-19(14)20(27)26-6-8-28-9-7-26/h4-11H,1-3H3,(H2,27,29)(H,30,31);1-5,10-12H,6-9H2,(H2,22,25)
InChIKeySMSQYCWDCBUGTI-UHFFFAOYSA-N
XLogP7.48
TPSA175.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.82
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 138678138) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone is CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.Nc1cnc(-c2ccc(-c3cccnc3C(=O)N3CCOCC3)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is SMSQYCWDCBUGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O.C20H18FN5O2/c1-21(2,3)30-20(31)16-9-13(22(24,25)26)5-7-14(16)12-4-6-15(17(23)8-12)18-10-29-19(27)11-28-18;21-16-10-13(3-4-15(16)17-11-25-18(22)12-24-17)14-2-1-5-23-19(14)20(27)26-6-8-28-9-7-26/h4-11H,1-3H3,(H2,27,29)(H,30,31);1-5,10-12H,6-9H2,(H2,22,25).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 811.82 g/mol, XLogP of 7.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 138678138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).